USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 175 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 LYS N :NH3+ -132:sc= 0 (180deg=-0.255) USER MOD Single : A 1 LYS NZ :NH3+ -154:sc=-0.000281 (180deg=-0.529) USER MOD Single : A 2 HIS : no HD1:sc= -0.0265 X(o=-0.027,f=-0.027) USER MOD Single : A 3 MET CE :methyl -112:sc= -3.36! (180deg=-7.49!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 138:sc= -1.78 (180deg=-5.08!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 3.495 0.676 -1.430 1.00 31.21 N ATOM 2 CA LYS A 1 2.675 -0.523 -1.557 1.00 64.51 C ATOM 3 C LYS A 1 1.739 -0.418 -2.756 1.00 52.34 C ATOM 4 O LYS A 1 1.876 -1.158 -3.731 1.00 33.11 O ATOM 5 CB LYS A 1 1.863 -0.749 -0.280 1.00 53.41 C ATOM 6 CG LYS A 1 1.317 -2.160 -0.147 1.00 42.11 C ATOM 7 CD LYS A 1 -0.097 -2.265 -0.694 1.00 23.02 C ATOM 8 CE LYS A 1 -1.097 -1.557 0.208 1.00 62.44 C ATOM 9 NZ LYS A 1 -2.276 -1.060 -0.555 1.00 25.33 N ATOM 0 H1 LYS A 1 4.489 0.404 -1.293 1.00 31.21 H new ATOM 0 H2 LYS A 1 3.408 1.249 -2.294 1.00 31.21 H new ATOM 0 H3 LYS A 1 3.173 1.232 -0.612 1.00 31.21 H new ATOM 0 HA LYS A 1 3.340 -1.372 -1.712 1.00 64.51 H new ATOM 0 HB2 LYS A 1 2.491 -0.529 0.583 1.00 53.41 H new ATOM 0 HB3 LYS A 1 1.032 -0.044 -0.258 1.00 53.41 H new ATOM 0 HG2 LYS A 1 1.967 -2.854 -0.680 1.00 42.11 H new ATOM 0 HG3 LYS A 1 1.325 -2.457 0.902 1.00 42.11 H new ATOM 0 HD2 LYS A 1 -0.135 -1.831 -1.693 1.00 23.02 H new ATOM 0 HD3 LYS A 1 -0.373 -3.315 -0.792 1.00 23.02 H new ATOM 0 HE2 LYS A 1 -1.431 -2.241 0.988 1.00 62.44 H new ATOM 0 HE3 LYS A 1 -0.608 -0.720 0.707 1.00 62.44 H new ATOM 0 HZ1 LYS A 1 -2.693 -0.247 -0.058 1.00 25.33 H new ATOM 0 HZ2 LYS A 1 -1.975 -0.767 -1.507 1.00 25.33 H new ATOM 0 HZ3 LYS A 1 -2.984 -1.818 -0.633 1.00 25.33 H new ATOM 23 N HIS A 2 0.788 0.508 -2.679 1.00 71.02 N ATOM 24 CA HIS A 2 -0.170 0.712 -3.760 1.00 32.31 C ATOM 25 C HIS A 2 0.488 1.414 -4.944 1.00 34.01 C ATOM 26 O HIS A 2 -0.161 1.688 -5.954 1.00 24.54 O ATOM 27 CB HIS A 2 -1.363 1.530 -3.265 1.00 1.32 C ATOM 28 CG HIS A 2 -2.580 1.398 -4.128 1.00 22.12 C ATOM 29 ND1 HIS A 2 -3.092 2.440 -4.872 1.00 63.31 N ATOM 30 CD2 HIS A 2 -3.386 0.337 -4.364 1.00 75.10 C ATOM 31 CE1 HIS A 2 -4.161 2.026 -5.527 1.00 75.14 C ATOM 32 NE2 HIS A 2 -4.362 0.753 -5.237 1.00 4.13 N ATOM 0 H HIS A 2 0.660 1.129 -1.880 1.00 71.02 H new ATOM 0 HA HIS A 2 -0.522 -0.266 -4.090 1.00 32.31 H new ATOM 0 HB2 HIS A 2 -1.611 1.217 -2.251 1.00 1.32 H new ATOM 0 HB3 HIS A 2 -1.076 2.580 -3.214 1.00 1.32 H new ATOM 0 HD2 HIS A 2 -3.282 -0.653 -3.944 1.00 75.10 H new ATOM 0 HE1 HIS A 2 -4.768 2.626 -6.188 1.00 75.14 H new ATOM 0 HE2 HIS A 2 -5.118 0.174 -5.602 1.00 4.13 H new ATOM 40 N MET A 3 1.778 1.703 -4.812 1.00 11.43 N ATOM 41 CA MET A 3 2.523 2.374 -5.871 1.00 71.52 C ATOM 42 C MET A 3 2.629 1.485 -7.107 1.00 4.05 C ATOM 43 O MET A 3 2.667 1.976 -8.234 1.00 42.12 O ATOM 44 CB MET A 3 3.921 2.753 -5.379 1.00 60.05 C ATOM 45 CG MET A 3 4.643 1.620 -4.668 1.00 44.15 C ATOM 46 SD MET A 3 6.074 1.023 -5.589 1.00 23.03 S ATOM 47 CE MET A 3 5.637 -0.699 -5.814 1.00 62.23 C ATOM 0 H MET A 3 2.329 1.483 -3.982 1.00 11.43 H new ATOM 0 HA MET A 3 1.984 3.281 -6.143 1.00 71.52 H new ATOM 0 HB2 MET A 3 4.521 3.078 -6.229 1.00 60.05 H new ATOM 0 HB3 MET A 3 3.841 3.603 -4.702 1.00 60.05 H new ATOM 0 HG2 MET A 3 4.965 1.960 -3.684 1.00 44.15 H new ATOM 0 HG3 MET A 3 3.949 0.795 -4.508 1.00 44.15 H new ATOM 0 HE1 MET A 3 6.313 -1.325 -5.232 1.00 62.23 H new ATOM 0 HE2 MET A 3 4.613 -0.861 -5.478 1.00 62.23 H new ATOM 0 HE3 MET A 3 5.719 -0.960 -6.869 1.00 62.23 H new ATOM 57 N ALA A 4 2.678 0.175 -6.886 1.00 13.44 N ATOM 58 CA ALA A 4 2.778 -0.781 -7.981 1.00 42.11 C ATOM 59 C ALA A 4 1.469 -0.866 -8.758 1.00 14.53 C ATOM 60 O ALA A 4 1.468 -0.992 -9.981 1.00 43.35 O ATOM 61 CB ALA A 4 3.169 -2.152 -7.450 1.00 71.34 C ATOM 0 H ALA A 4 2.650 -0.248 -5.958 1.00 13.44 H new ATOM 0 HA ALA A 4 3.553 -0.433 -8.664 1.00 42.11 H new ATOM 0 HB1 ALA A 4 3.240 -2.856 -8.279 1.00 71.34 H new ATOM 0 HB2 ALA A 4 4.133 -2.086 -6.946 1.00 71.34 H new ATOM 0 HB3 ALA A 4 2.414 -2.498 -6.744 1.00 71.34 H new ATOM 67 N GLY A 5 0.353 -0.796 -8.038 1.00 10.25 N ATOM 68 CA GLY A 5 -0.948 -0.867 -8.676 1.00 71.24 C ATOM 69 C GLY A 5 -1.285 0.393 -9.448 1.00 42.14 C ATOM 70 O GLY A 5 -1.738 0.327 -10.591 1.00 21.24 O ATOM 0 H GLY A 5 0.327 -0.691 -7.024 1.00 10.25 H new ATOM 0 HA2 GLY A 5 -0.971 -1.721 -9.353 1.00 71.24 H new ATOM 0 HA3 GLY A 5 -1.712 -1.040 -7.918 1.00 71.24 H new ATOM 74 N ALA A 6 -1.065 1.545 -8.823 1.00 23.21 N ATOM 75 CA ALA A 6 -1.348 2.826 -9.459 1.00 24.43 C ATOM 76 C ALA A 6 -0.405 3.077 -10.631 1.00 30.32 C ATOM 77 O ALA A 6 -0.803 3.642 -11.649 1.00 64.21 O ATOM 78 CB ALA A 6 -1.242 3.954 -8.443 1.00 73.41 C ATOM 0 H ALA A 6 -0.692 1.617 -7.877 1.00 23.21 H new ATOM 0 HA ALA A 6 -2.366 2.795 -9.846 1.00 24.43 H new ATOM 0 HB1 ALA A 6 -1.456 4.905 -8.931 1.00 73.41 H new ATOM 0 HB2 ALA A 6 -1.960 3.789 -7.640 1.00 73.41 H new ATOM 0 HB3 ALA A 6 -0.234 3.977 -8.029 1.00 73.41 H new ATOM 84 N ALA A 7 0.846 2.654 -10.479 1.00 73.34 N ATOM 85 CA ALA A 7 1.844 2.832 -11.526 1.00 64.22 C ATOM 86 C ALA A 7 1.564 1.918 -12.714 1.00 33.30 C ATOM 87 O ALA A 7 1.700 2.324 -13.868 1.00 32.24 O ATOM 88 CB ALA A 7 3.239 2.572 -10.975 1.00 74.42 C ATOM 0 H ALA A 7 1.192 2.186 -9.641 1.00 73.34 H new ATOM 0 HA ALA A 7 1.789 3.863 -11.874 1.00 64.22 H new ATOM 0 HB1 ALA A 7 3.975 2.708 -11.768 1.00 74.42 H new ATOM 0 HB2 ALA A 7 3.446 3.270 -10.164 1.00 74.42 H new ATOM 0 HB3 ALA A 7 3.297 1.551 -10.598 1.00 74.42 H new ATOM 94 N ALA A 8 1.172 0.681 -12.424 1.00 0.34 N ATOM 95 CA ALA A 8 0.871 -0.290 -13.468 1.00 41.21 C ATOM 96 C ALA A 8 -0.355 0.130 -14.271 1.00 75.10 C ATOM 97 O ALA A 8 -0.344 0.098 -15.501 1.00 54.12 O ATOM 98 CB ALA A 8 0.661 -1.669 -12.861 1.00 74.25 C ATOM 0 H ALA A 8 1.056 0.328 -11.474 1.00 0.34 H new ATOM 0 HA ALA A 8 1.721 -0.331 -14.149 1.00 41.21 H new ATOM 0 HB1 ALA A 8 0.437 -2.384 -13.652 1.00 74.25 H new ATOM 0 HB2 ALA A 8 1.566 -1.978 -12.338 1.00 74.25 H new ATOM 0 HB3 ALA A 8 -0.171 -1.634 -12.157 1.00 74.25 H new ATOM 104 N ALA A 9 -1.412 0.522 -13.567 1.00 11.21 N ATOM 105 CA ALA A 9 -2.646 0.949 -14.215 1.00 10.34 C ATOM 106 C ALA A 9 -2.458 2.283 -14.930 1.00 5.05 C ATOM 107 O ALA A 9 -3.014 2.507 -16.004 1.00 23.42 O ATOM 108 CB ALA A 9 -3.770 1.049 -13.194 1.00 54.44 C ATOM 0 H ALA A 9 -1.438 0.553 -12.548 1.00 11.21 H new ATOM 0 HA ALA A 9 -2.913 0.201 -14.962 1.00 10.34 H new ATOM 0 HB1 ALA A 9 -4.686 1.369 -13.691 1.00 54.44 H new ATOM 0 HB2 ALA A 9 -3.929 0.075 -12.732 1.00 54.44 H new ATOM 0 HB3 ALA A 9 -3.501 1.775 -12.427 1.00 54.44 H new ATOM 114 N GLY A 10 -1.669 3.167 -14.325 1.00 54.22 N ATOM 115 CA GLY A 10 -1.423 4.468 -14.919 1.00 3.44 C ATOM 116 C GLY A 10 -0.508 4.392 -16.125 1.00 22.53 C ATOM 117 O GLY A 10 -0.680 5.134 -17.091 1.00 72.42 O ATOM 0 H GLY A 10 -1.197 3.005 -13.436 1.00 54.22 H new ATOM 0 HA2 GLY A 10 -2.373 4.914 -15.215 1.00 3.44 H new ATOM 0 HA3 GLY A 10 -0.980 5.127 -14.172 1.00 3.44 H new ATOM 121 N ALA A 11 0.469 3.492 -16.068 1.00 41.31 N ATOM 122 CA ALA A 11 1.414 3.321 -17.164 1.00 43.24 C ATOM 123 C ALA A 11 0.738 2.698 -18.381 1.00 34.15 C ATOM 124 O ALA A 11 0.959 3.125 -19.514 1.00 25.32 O ATOM 125 CB ALA A 11 2.592 2.467 -16.718 1.00 13.23 C ATOM 0 H ALA A 11 0.626 2.871 -15.275 1.00 41.31 H new ATOM 0 HA ALA A 11 1.781 4.307 -17.450 1.00 43.24 H new ATOM 0 HB1 ALA A 11 3.290 2.348 -17.547 1.00 13.23 H new ATOM 0 HB2 ALA A 11 3.099 2.953 -15.884 1.00 13.23 H new ATOM 0 HB3 ALA A 11 2.233 1.487 -16.403 1.00 13.23 H new ATOM 131 N VAL A 12 -0.088 1.685 -18.138 1.00 54.11 N ATOM 132 CA VAL A 12 -0.798 1.003 -19.214 1.00 10.02 C ATOM 133 C VAL A 12 -1.796 1.935 -19.892 1.00 3.43 C ATOM 134 O VAL A 12 -1.768 2.112 -21.110 1.00 34.32 O ATOM 135 CB VAL A 12 -1.545 -0.240 -18.694 1.00 2.31 C ATOM 136 CG1 VAL A 12 -0.563 -1.355 -18.368 1.00 14.04 C ATOM 137 CG2 VAL A 12 -2.386 0.115 -17.477 1.00 24.12 C ATOM 0 H VAL A 12 -0.282 1.319 -17.206 1.00 54.11 H new ATOM 0 HA VAL A 12 -0.047 0.690 -19.939 1.00 10.02 H new ATOM 0 HB VAL A 12 -2.214 -0.596 -19.478 1.00 2.31 H new ATOM 0 HG11 VAL A 12 -1.109 -2.225 -18.002 1.00 14.04 H new ATOM 0 HG12 VAL A 12 -0.009 -1.626 -19.267 1.00 14.04 H new ATOM 0 HG13 VAL A 12 0.133 -1.014 -17.601 1.00 14.04 H new ATOM 0 HG21 VAL A 12 -2.907 -0.775 -17.123 1.00 24.12 H new ATOM 0 HG22 VAL A 12 -1.739 0.496 -16.686 1.00 24.12 H new ATOM 0 HG23 VAL A 12 -3.115 0.878 -17.749 1.00 24.12 H new ATOM 147 N VAL A 13 -2.677 2.531 -19.094 1.00 44.33 N ATOM 148 CA VAL A 13 -3.683 3.448 -19.617 1.00 31.23 C ATOM 149 C VAL A 13 -3.034 4.656 -20.283 1.00 23.34 C ATOM 150 O VAL A 13 -3.489 5.122 -21.326 1.00 62.11 O ATOM 151 CB VAL A 13 -4.629 3.936 -18.504 1.00 33.03 C ATOM 152 CG1 VAL A 13 -5.693 4.861 -19.075 1.00 2.54 C ATOM 153 CG2 VAL A 13 -5.267 2.753 -17.790 1.00 50.34 C ATOM 0 H VAL A 13 -2.714 2.395 -18.084 1.00 44.33 H new ATOM 0 HA VAL A 13 -4.260 2.895 -20.359 1.00 31.23 H new ATOM 0 HB VAL A 13 -4.045 4.499 -17.776 1.00 33.03 H new ATOM 0 HG11 VAL A 13 -6.352 5.196 -18.274 1.00 2.54 H new ATOM 0 HG12 VAL A 13 -5.215 5.725 -19.536 1.00 2.54 H new ATOM 0 HG13 VAL A 13 -6.276 4.326 -19.825 1.00 2.54 H new ATOM 0 HG21 VAL A 13 -5.932 3.116 -17.007 1.00 50.34 H new ATOM 0 HG22 VAL A 13 -5.838 2.161 -18.505 1.00 50.34 H new ATOM 0 HG23 VAL A 13 -4.488 2.133 -17.346 1.00 50.34 H new ATOM 163 N GLY A 14 -1.965 5.159 -19.671 1.00 72.42 N ATOM 164 CA GLY A 14 -1.270 6.308 -20.219 1.00 45.23 C ATOM 165 C GLY A 14 -0.641 6.017 -21.567 1.00 64.23 C ATOM 166 O GLY A 14 -0.543 6.900 -22.418 1.00 65.23 O ATOM 0 H GLY A 14 -1.569 4.791 -18.806 1.00 72.42 H new ATOM 0 HA2 GLY A 14 -1.970 7.138 -20.320 1.00 45.23 H new ATOM 0 HA3 GLY A 14 -0.495 6.627 -19.521 1.00 45.23 H new ATOM 170 N GLY A 15 -0.211 4.774 -21.762 1.00 72.52 N ATOM 171 CA GLY A 15 0.408 4.391 -23.018 1.00 20.23 C ATOM 172 C GLY A 15 -0.589 4.317 -24.157 1.00 41.42 C ATOM 173 O GLY A 15 -0.368 4.893 -25.224 1.00 24.33 O ATOM 0 H GLY A 15 -0.280 4.025 -21.073 1.00 72.52 H new ATOM 0 HA2 GLY A 15 1.189 5.109 -23.269 1.00 20.23 H new ATOM 0 HA3 GLY A 15 0.893 3.422 -22.900 1.00 20.23 H new ATOM 177 N LEU A 16 -1.689 3.607 -23.934 1.00 1.12 N ATOM 178 CA LEU A 16 -2.724 3.459 -24.951 1.00 64.34 C ATOM 179 C LEU A 16 -3.488 4.764 -25.145 1.00 42.45 C ATOM 180 O LEU A 16 -3.797 5.153 -26.271 1.00 1.31 O ATOM 181 CB LEU A 16 -3.692 2.341 -24.563 1.00 34.55 C ATOM 182 CG LEU A 16 -4.336 2.461 -23.181 1.00 32.32 C ATOM 183 CD1 LEU A 16 -5.820 2.769 -23.308 1.00 41.22 C ATOM 184 CD2 LEU A 16 -4.122 1.185 -22.380 1.00 23.33 C ATOM 0 H LEU A 16 -1.887 3.124 -23.058 1.00 1.12 H new ATOM 0 HA LEU A 16 -2.239 3.201 -25.892 1.00 64.34 H new ATOM 0 HB2 LEU A 16 -4.485 2.299 -25.309 1.00 34.55 H new ATOM 0 HB3 LEU A 16 -3.158 1.392 -24.612 1.00 34.55 H new ATOM 0 HG LEU A 16 -3.859 3.285 -22.650 1.00 32.32 H new ATOM 0 HD11 LEU A 16 -6.261 2.851 -22.315 1.00 41.22 H new ATOM 0 HD12 LEU A 16 -5.952 3.710 -23.842 1.00 41.22 H new ATOM 0 HD13 LEU A 16 -6.312 1.967 -23.859 1.00 41.22 H new ATOM 0 HD21 LEU A 16 -4.587 1.289 -21.400 1.00 23.33 H new ATOM 0 HD22 LEU A 16 -4.572 0.344 -22.908 1.00 23.33 H new ATOM 0 HD23 LEU A 16 -3.054 1.007 -22.258 1.00 23.33 H new ATOM 196 N GLY A 17 -3.788 5.439 -24.039 1.00 63.14 N ATOM 197 CA GLY A 17 -4.511 6.695 -24.110 1.00 32.13 C ATOM 198 C GLY A 17 -3.685 7.806 -24.727 1.00 11.02 C ATOM 199 O GLY A 17 -4.195 8.607 -25.509 1.00 1.10 O ATOM 0 H GLY A 17 -3.543 5.138 -23.096 1.00 63.14 H new ATOM 0 HA2 GLY A 17 -5.420 6.555 -24.695 1.00 32.13 H new ATOM 0 HA3 GLY A 17 -4.820 6.990 -23.107 1.00 32.13 H new ATOM 203 N GLY A 18 -2.404 7.856 -24.373 1.00 33.11 N ATOM 204 CA GLY A 18 -1.527 8.882 -24.905 1.00 51.12 C ATOM 205 C GLY A 18 -1.283 8.722 -26.393 1.00 24.55 C ATOM 206 O GLY A 18 -1.095 9.706 -27.108 1.00 1.13 O ATOM 0 H GLY A 18 -1.958 7.204 -23.727 1.00 33.11 H new ATOM 0 HA2 GLY A 18 -1.963 9.863 -24.715 1.00 51.12 H new ATOM 0 HA3 GLY A 18 -0.573 8.850 -24.378 1.00 51.12 H new ATOM 210 N TYR A 19 -1.283 7.478 -26.859 1.00 51.05 N ATOM 211 CA TYR A 19 -1.056 7.192 -28.271 1.00 24.41 C ATOM 212 C TYR A 19 -2.251 7.624 -29.114 1.00 72.22 C ATOM 213 O TYR A 19 -2.125 8.462 -30.007 1.00 22.43 O ATOM 214 CB TYR A 19 -0.787 5.699 -28.473 1.00 54.33 C ATOM 215 CG TYR A 19 -0.589 5.311 -29.921 1.00 32.51 C ATOM 216 CD1 TYR A 19 -0.312 6.270 -30.887 1.00 23.22 C ATOM 217 CD2 TYR A 19 -0.678 3.983 -30.323 1.00 15.35 C ATOM 218 CE1 TYR A 19 -0.131 5.919 -32.211 1.00 3.04 C ATOM 219 CE2 TYR A 19 -0.497 3.623 -31.644 1.00 15.11 C ATOM 220 CZ TYR A 19 -0.224 4.595 -32.584 1.00 73.42 C ATOM 221 OH TYR A 19 -0.043 4.241 -33.902 1.00 32.13 O ATOM 0 H TYR A 19 -1.437 6.652 -26.280 1.00 51.05 H new ATOM 0 HA TYR A 19 -0.183 7.759 -28.595 1.00 24.41 H new ATOM 0 HB2 TYR A 19 0.100 5.418 -27.905 1.00 54.33 H new ATOM 0 HB3 TYR A 19 -1.621 5.129 -28.063 1.00 54.33 H new ATOM 0 HD1 TYR A 19 -0.237 7.308 -30.598 1.00 23.22 H new ATOM 0 HD2 TYR A 19 -0.892 3.220 -29.590 1.00 15.35 H new ATOM 0 HE1 TYR A 19 0.082 6.678 -32.950 1.00 3.04 H new ATOM 0 HE2 TYR A 19 -0.569 2.587 -31.939 1.00 15.11 H new ATOM 0 HH TYR A 19 -0.140 3.270 -33.996 1.00 32.13 H new ATOM 231 N MET A 20 -3.412 7.046 -28.823 1.00 60.33 N ATOM 232 CA MET A 20 -4.632 7.372 -29.553 1.00 62.20 C ATOM 233 C MET A 20 -4.864 8.879 -29.578 1.00 43.22 C ATOM 234 O MET A 20 -4.908 9.493 -30.645 1.00 51.02 O ATOM 235 CB MET A 20 -5.834 6.670 -28.919 1.00 30.41 C ATOM 236 CG MET A 20 -5.871 6.777 -27.403 1.00 43.31 C ATOM 237 SD MET A 20 -6.896 5.505 -26.641 1.00 55.20 S ATOM 238 CE MET A 20 -6.210 4.027 -27.384 1.00 74.12 C ATOM 0 H MET A 20 -3.534 6.350 -28.087 1.00 60.33 H new ATOM 0 HA MET A 20 -4.516 7.023 -30.579 1.00 62.20 H new ATOM 0 HB2 MET A 20 -6.750 7.096 -29.327 1.00 30.41 H new ATOM 0 HB3 MET A 20 -5.819 5.617 -29.200 1.00 30.41 H new ATOM 0 HG2 MET A 20 -4.856 6.702 -27.013 1.00 43.31 H new ATOM 0 HG3 MET A 20 -6.249 7.760 -27.121 1.00 43.31 H new ATOM 0 HE1 MET A 20 -6.120 3.248 -26.627 1.00 74.12 H new ATOM 0 HE2 MET A 20 -6.867 3.683 -28.183 1.00 74.12 H new ATOM 0 HE3 MET A 20 -5.225 4.250 -27.795 1.00 74.12 H new ATOM 248 N LEU A 21 -5.011 9.470 -28.398 1.00 12.33 N ATOM 249 CA LEU A 21 -5.239 10.907 -28.284 1.00 61.24 C ATOM 250 C LEU A 21 -4.061 11.691 -28.854 1.00 55.31 C ATOM 251 O LEU A 21 -4.215 12.831 -29.290 1.00 41.34 O ATOM 252 CB LEU A 21 -5.464 11.294 -26.822 1.00 32.54 C ATOM 253 CG LEU A 21 -6.782 12.003 -26.510 1.00 55.14 C ATOM 254 CD1 LEU A 21 -7.885 10.989 -26.249 1.00 15.35 C ATOM 255 CD2 LEU A 21 -6.618 12.935 -25.319 1.00 31.14 C ATOM 0 H LEU A 21 -4.976 8.977 -27.506 1.00 12.33 H new ATOM 0 HA LEU A 21 -6.131 11.155 -28.860 1.00 61.24 H new ATOM 0 HB2 LEU A 21 -5.408 10.390 -26.215 1.00 32.54 H new ATOM 0 HB3 LEU A 21 -4.644 11.940 -26.508 1.00 32.54 H new ATOM 0 HG LEU A 21 -7.065 12.601 -27.376 1.00 55.14 H new ATOM 0 HD11 LEU A 21 -8.816 11.512 -26.029 1.00 15.35 H new ATOM 0 HD12 LEU A 21 -8.020 10.364 -27.131 1.00 15.35 H new ATOM 0 HD13 LEU A 21 -7.611 10.363 -25.400 1.00 15.35 H new ATOM 0 HD21 LEU A 21 -7.566 13.431 -25.112 1.00 31.14 H new ATOM 0 HD22 LEU A 21 -6.311 12.359 -24.446 1.00 31.14 H new ATOM 0 HD23 LEU A 21 -5.859 13.684 -25.545 1.00 31.14 H new ATOM 267 N GLY A 22 -2.885 11.071 -28.849 1.00 13.23 N ATOM 268 CA GLY A 22 -1.699 11.726 -29.369 1.00 72.53 C ATOM 269 C GLY A 22 -1.710 11.827 -30.882 1.00 2.13 C ATOM 270 O GLY A 22 -1.544 12.912 -31.439 1.00 4.12 O ATOM 0 H GLY A 22 -2.732 10.127 -28.494 1.00 13.23 H new ATOM 0 HA2 GLY A 22 -1.623 12.726 -28.942 1.00 72.53 H new ATOM 0 HA3 GLY A 22 -0.814 11.175 -29.051 1.00 72.53 H new ATOM 274 N SER A 23 -1.904 10.694 -31.548 1.00 60.41 N ATOM 275 CA SER A 23 -1.930 10.659 -33.006 1.00 22.44 C ATOM 276 C SER A 23 -3.233 11.244 -33.540 1.00 52.41 C ATOM 277 O SER A 23 -3.276 11.789 -34.643 1.00 24.21 O ATOM 278 CB SER A 23 -1.760 9.223 -33.505 1.00 71.45 C ATOM 279 OG SER A 23 -0.548 9.073 -34.225 1.00 33.23 O ATOM 0 H SER A 23 -2.046 9.788 -31.102 1.00 60.41 H new ATOM 0 HA SER A 23 -1.102 11.265 -33.375 1.00 22.44 H new ATOM 0 HB2 SER A 23 -1.771 8.537 -32.658 1.00 71.45 H new ATOM 0 HB3 SER A 23 -2.602 8.955 -34.144 1.00 71.45 H new ATOM 0 HG SER A 23 -0.462 8.146 -34.532 1.00 33.23 H new ATOM 285 N ALA A 24 -4.295 11.128 -32.749 1.00 40.12 N ATOM 286 CA ALA A 24 -5.600 11.647 -33.141 1.00 5.34 C ATOM 287 C ALA A 24 -5.576 13.168 -33.246 1.00 41.43 C ATOM 288 O ALA A 24 -6.102 13.742 -34.200 1.00 23.23 O ATOM 289 CB ALA A 24 -6.664 11.202 -32.149 1.00 71.31 C ATOM 0 H ALA A 24 -4.277 10.679 -31.833 1.00 40.12 H new ATOM 0 HA ALA A 24 -5.844 11.244 -34.124 1.00 5.34 H new ATOM 0 HB1 ALA A 24 -7.633 11.597 -32.454 1.00 71.31 H new ATOM 0 HB2 ALA A 24 -6.707 10.113 -32.125 1.00 71.31 H new ATOM 0 HB3 ALA A 24 -6.415 11.577 -31.156 1.00 71.31 H new ATOM 295 N MET A 25 -4.963 13.816 -32.260 1.00 74.14 N ATOM 296 CA MET A 25 -4.871 15.271 -32.244 1.00 14.22 C ATOM 297 C MET A 25 -3.765 15.757 -33.175 1.00 71.31 C ATOM 298 O MET A 25 -3.818 16.875 -33.688 1.00 34.44 O ATOM 299 CB MET A 25 -4.612 15.771 -30.821 1.00 74.02 C ATOM 300 CG MET A 25 -5.766 16.571 -30.239 1.00 32.24 C ATOM 301 SD MET A 25 -5.380 17.272 -28.623 1.00 24.20 S ATOM 302 CE MET A 25 -5.940 15.959 -27.541 1.00 71.34 C ATOM 0 H MET A 25 -4.523 13.356 -31.463 1.00 74.14 H new ATOM 0 HA MET A 25 -5.821 15.674 -32.596 1.00 14.22 H new ATOM 0 HB2 MET A 25 -4.411 14.916 -30.175 1.00 74.02 H new ATOM 0 HB3 MET A 25 -3.715 16.390 -30.820 1.00 74.02 H new ATOM 0 HG2 MET A 25 -6.029 17.375 -30.926 1.00 32.24 H new ATOM 0 HG3 MET A 25 -6.642 15.928 -30.152 1.00 32.24 H new ATOM 0 HE1 MET A 25 -5.768 16.244 -26.503 1.00 71.34 H new ATOM 0 HE2 MET A 25 -7.005 15.787 -27.698 1.00 71.34 H new ATOM 0 HE3 MET A 25 -5.389 15.045 -27.762 1.00 71.34 H new ATOM 312 N SER A 26 -2.764 14.909 -33.389 1.00 44.42 N ATOM 313 CA SER A 26 -1.643 15.254 -34.256 1.00 5.34 C ATOM 314 C SER A 26 -2.064 15.236 -35.722 1.00 4.31 C ATOM 315 O SER A 26 -1.551 16.005 -36.536 1.00 14.13 O ATOM 316 CB SER A 26 -0.482 14.282 -34.035 1.00 1.34 C ATOM 317 OG SER A 26 0.286 14.128 -35.216 1.00 1.25 O ATOM 0 H SER A 26 -2.706 13.979 -32.974 1.00 44.42 H new ATOM 0 HA SER A 26 -1.317 16.263 -34.002 1.00 5.34 H new ATOM 0 HB2 SER A 26 0.154 14.648 -33.229 1.00 1.34 H new ATOM 0 HB3 SER A 26 -0.870 13.313 -33.721 1.00 1.34 H new ATOM 0 HG SER A 26 1.022 13.503 -35.048 1.00 1.25 H new ATOM 323 N ARG A 27 -3.000 14.353 -36.051 1.00 73.22 N ATOM 324 CA ARG A 27 -3.490 14.233 -37.419 1.00 72.30 C ATOM 325 C ARG A 27 -4.683 15.155 -37.652 1.00 75.21 C ATOM 326 O ARG A 27 -5.450 14.968 -38.597 1.00 65.35 O ATOM 327 CB ARG A 27 -3.885 12.785 -37.717 1.00 10.03 C ATOM 328 CG ARG A 27 -2.765 11.962 -38.331 1.00 45.21 C ATOM 329 CD ARG A 27 -1.988 11.198 -37.270 1.00 75.41 C ATOM 330 NE ARG A 27 -2.725 10.032 -36.787 1.00 5.40 N ATOM 331 CZ ARG A 27 -2.766 8.871 -37.430 1.00 73.02 C ATOM 332 NH1 ARG A 27 -2.117 8.721 -38.577 1.00 33.54 N ATOM 333 NH2 ARG A 27 -3.458 7.857 -36.927 1.00 21.34 N ATOM 0 H ARG A 27 -3.435 13.710 -35.389 1.00 73.22 H new ATOM 0 HA ARG A 27 -2.686 14.529 -38.093 1.00 72.30 H new ATOM 0 HB2 ARG A 27 -4.210 12.308 -36.792 1.00 10.03 H new ATOM 0 HB3 ARG A 27 -4.739 12.782 -38.394 1.00 10.03 H new ATOM 0 HG2 ARG A 27 -3.182 11.261 -39.054 1.00 45.21 H new ATOM 0 HG3 ARG A 27 -2.088 12.618 -38.878 1.00 45.21 H new ATOM 0 HD2 ARG A 27 -1.031 10.877 -37.682 1.00 75.41 H new ATOM 0 HD3 ARG A 27 -1.769 11.861 -36.433 1.00 75.41 H new ATOM 0 HE ARG A 27 -3.236 10.115 -35.908 1.00 5.40 H new ATOM 0 HH11 ARG A 27 -1.585 9.499 -38.967 1.00 33.54 H new ATOM 0 HH12 ARG A 27 -2.150 7.828 -39.069 1.00 33.54 H new ATOM 0 HH21 ARG A 27 -3.959 7.969 -36.046 1.00 21.34 H new ATOM 0 HH22 ARG A 27 -3.489 6.966 -37.422 1.00 21.34 H new TER 347 ARG A 27