USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=6 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+ 177:sc= 0 (180deg=-0.0402) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 HIS : no HD1:sc= -0.161 X(o=-0.16,f=-0.33) USER MOD Single : A 3 MET CE :methyl -118:sc= -3.14! (180deg=-7.31!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 136:sc= -1.78 (180deg=-5.01!) 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 92:sc= 0.0843 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.550 0.031 0.029 1.00 32.40 N ATOM 2 CA LYS A 1 2.301 0.047 -1.221 1.00 31.14 C ATOM 3 C LYS A 1 1.363 0.156 -2.418 1.00 55.31 C ATOM 4 O LYS A 1 1.454 -0.626 -3.365 1.00 20.02 O ATOM 5 CB LYS A 1 3.155 -1.217 -1.342 1.00 43.15 C ATOM 6 CG LYS A 1 2.347 -2.503 -1.312 1.00 3.43 C ATOM 7 CD LYS A 1 2.958 -3.567 -2.208 1.00 42.30 C ATOM 8 CE LYS A 1 1.912 -4.562 -2.684 1.00 74.42 C ATOM 9 NZ LYS A 1 1.274 -4.130 -3.958 1.00 53.34 N ATOM 0 H1 LYS A 1 2.206 -0.095 0.826 1.00 32.40 H new ATOM 0 H2 LYS A 1 1.040 0.931 0.139 1.00 32.40 H new ATOM 0 H3 LYS A 1 0.868 -0.754 0.014 1.00 32.40 H new ATOM 0 HA LYS A 1 2.954 0.920 -1.213 1.00 31.14 H new ATOM 0 HB2 LYS A 1 3.721 -1.175 -2.273 1.00 43.15 H new ATOM 0 HB3 LYS A 1 3.880 -1.235 -0.528 1.00 43.15 H new ATOM 0 HG2 LYS A 1 2.292 -2.875 -0.289 1.00 3.43 H new ATOM 0 HG3 LYS A 1 1.325 -2.299 -1.632 1.00 3.43 H new ATOM 0 HD2 LYS A 1 3.429 -3.093 -3.069 1.00 42.30 H new ATOM 0 HD3 LYS A 1 3.743 -4.094 -1.666 1.00 42.30 H new ATOM 0 HE2 LYS A 1 2.376 -5.538 -2.823 1.00 74.42 H new ATOM 0 HE3 LYS A 1 1.147 -4.680 -1.917 1.00 74.42 H new ATOM 0 HZ1 LYS A 1 0.567 -4.835 -4.249 1.00 53.34 H new ATOM 0 HZ2 LYS A 1 0.809 -3.210 -3.819 1.00 53.34 H new ATOM 0 HZ3 LYS A 1 2.000 -4.042 -4.698 1.00 53.34 H new ATOM 23 N HIS A 2 0.461 1.132 -2.371 1.00 3.31 N ATOM 24 CA HIS A 2 -0.493 1.345 -3.454 1.00 3.14 C ATOM 25 C HIS A 2 0.192 1.968 -4.667 1.00 21.35 C ATOM 26 O HIS A 2 -0.448 2.237 -5.682 1.00 53.03 O ATOM 27 CB HIS A 2 -1.638 2.242 -2.983 1.00 40.35 C ATOM 28 CG HIS A 2 -2.883 2.104 -3.805 1.00 1.14 C ATOM 29 ND1 HIS A 2 -3.246 0.930 -4.429 1.00 71.50 N ATOM 30 CD2 HIS A 2 -3.852 3.001 -4.101 1.00 12.21 C ATOM 31 CE1 HIS A 2 -4.384 1.111 -5.075 1.00 61.43 C ATOM 32 NE2 HIS A 2 -4.773 2.359 -4.892 1.00 12.42 N ATOM 0 H HIS A 2 0.371 1.788 -1.595 1.00 3.31 H new ATOM 0 HA HIS A 2 -0.897 0.376 -3.746 1.00 3.14 H new ATOM 0 HB2 HIS A 2 -1.870 2.006 -1.944 1.00 40.35 H new ATOM 0 HB3 HIS A 2 -1.309 3.281 -3.008 1.00 40.35 H new ATOM 0 HD2 HIS A 2 -3.893 4.030 -3.776 1.00 12.21 H new ATOM 0 HE1 HIS A 2 -4.907 0.365 -5.654 1.00 61.43 H new ATOM 0 HE2 HIS A 2 -5.620 2.778 -5.276 1.00 12.42 H new ATOM 40 N MET A 3 1.497 2.194 -4.552 1.00 54.21 N ATOM 41 CA MET A 3 2.268 2.785 -5.640 1.00 34.21 C ATOM 42 C MET A 3 2.320 1.846 -6.841 1.00 53.33 C ATOM 43 O MET A 3 2.373 2.292 -7.987 1.00 40.30 O ATOM 44 CB MET A 3 3.687 3.110 -5.170 1.00 32.31 C ATOM 45 CG MET A 3 4.354 1.970 -4.417 1.00 73.35 C ATOM 46 SD MET A 3 5.755 1.273 -5.312 1.00 63.35 S ATOM 47 CE MET A 3 5.230 -0.430 -5.491 1.00 71.32 C ATOM 0 H MET A 3 2.042 1.977 -3.718 1.00 54.21 H new ATOM 0 HA MET A 3 1.774 3.708 -5.943 1.00 34.21 H new ATOM 0 HB2 MET A 3 4.297 3.369 -6.035 1.00 32.31 H new ATOM 0 HB3 MET A 3 3.656 3.990 -4.527 1.00 32.31 H new ATOM 0 HG2 MET A 3 4.691 2.330 -3.445 1.00 73.35 H new ATOM 0 HG3 MET A 3 3.621 1.185 -4.229 1.00 73.35 H new ATOM 0 HE1 MET A 3 5.933 -1.084 -4.974 1.00 71.32 H new ATOM 0 HE2 MET A 3 4.237 -0.552 -5.059 1.00 71.32 H new ATOM 0 HE3 MET A 3 5.201 -0.692 -6.549 1.00 71.32 H new ATOM 57 N ALA A 4 2.304 0.545 -6.571 1.00 42.23 N ATOM 58 CA ALA A 4 2.348 -0.455 -7.630 1.00 71.44 C ATOM 59 C ALA A 4 1.030 -0.503 -8.395 1.00 54.14 C ATOM 60 O ALA A 4 1.013 -0.675 -9.613 1.00 64.04 O ATOM 61 CB ALA A 4 2.673 -1.824 -7.050 1.00 45.25 C ATOM 0 H ALA A 4 2.261 0.159 -5.628 1.00 42.23 H new ATOM 0 HA ALA A 4 3.134 -0.172 -8.330 1.00 71.44 H new ATOM 0 HB1 ALA A 4 2.703 -2.561 -7.852 1.00 45.25 H new ATOM 0 HB2 ALA A 4 3.643 -1.788 -6.554 1.00 45.25 H new ATOM 0 HB3 ALA A 4 1.906 -2.104 -6.328 1.00 45.25 H new ATOM 67 N GLY A 5 -0.075 -0.350 -7.672 1.00 14.12 N ATOM 68 CA GLY A 5 -1.383 -0.379 -8.300 1.00 33.53 C ATOM 69 C GLY A 5 -1.662 0.866 -9.117 1.00 52.14 C ATOM 70 O GLY A 5 -2.127 0.780 -10.254 1.00 22.44 O ATOM 0 H GLY A 5 -0.088 -0.206 -6.662 1.00 14.12 H new ATOM 0 HA2 GLY A 5 -1.454 -1.256 -8.944 1.00 33.53 H new ATOM 0 HA3 GLY A 5 -2.149 -0.485 -7.532 1.00 33.53 H new ATOM 74 N ALA A 6 -1.380 2.028 -8.538 1.00 4.13 N ATOM 75 CA ALA A 6 -1.603 3.297 -9.220 1.00 64.54 C ATOM 76 C ALA A 6 -0.658 3.455 -10.407 1.00 5.14 C ATOM 77 O ALA A 6 -1.034 4.001 -11.443 1.00 60.55 O ATOM 78 CB ALA A 6 -1.433 4.455 -8.249 1.00 41.53 C ATOM 0 H ALA A 6 -0.996 2.117 -7.597 1.00 4.13 H new ATOM 0 HA ALA A 6 -2.625 3.303 -9.599 1.00 64.54 H new ATOM 0 HB1 ALA A 6 -1.602 5.396 -8.772 1.00 41.53 H new ATOM 0 HB2 ALA A 6 -2.153 4.357 -7.436 1.00 41.53 H new ATOM 0 HB3 ALA A 6 -0.422 4.443 -7.842 1.00 41.53 H new ATOM 84 N ALA A 7 0.572 2.976 -10.246 1.00 75.53 N ATOM 85 CA ALA A 7 1.570 3.063 -11.305 1.00 12.23 C ATOM 86 C ALA A 7 1.234 2.120 -12.455 1.00 45.11 C ATOM 87 O ALA A 7 1.382 2.475 -13.624 1.00 60.12 O ATOM 88 CB ALA A 7 2.953 2.754 -10.752 1.00 63.12 C ATOM 0 H ALA A 7 0.901 2.524 -9.393 1.00 75.53 H new ATOM 0 HA ALA A 7 1.565 4.082 -11.693 1.00 12.23 H new ATOM 0 HB1 ALA A 7 3.689 2.822 -11.553 1.00 63.12 H new ATOM 0 HB2 ALA A 7 3.201 3.471 -9.970 1.00 63.12 H new ATOM 0 HB3 ALA A 7 2.962 1.746 -10.336 1.00 63.12 H new ATOM 94 N ALA A 8 0.783 0.917 -12.116 1.00 3.05 N ATOM 95 CA ALA A 8 0.426 -0.076 -13.120 1.00 70.55 C ATOM 96 C ALA A 8 -0.784 0.374 -13.932 1.00 10.01 C ATOM 97 O ALA A 8 -0.784 0.295 -15.160 1.00 1.21 O ATOM 98 CB ALA A 8 0.151 -1.419 -12.460 1.00 71.54 C ATOM 0 H ALA A 8 0.656 0.607 -11.153 1.00 3.05 H new ATOM 0 HA ALA A 8 1.269 -0.185 -13.803 1.00 70.55 H new ATOM 0 HB1 ALA A 8 -0.115 -2.151 -13.222 1.00 71.54 H new ATOM 0 HB2 ALA A 8 1.043 -1.754 -11.930 1.00 71.54 H new ATOM 0 HB3 ALA A 8 -0.673 -1.315 -11.754 1.00 71.54 H new ATOM 104 N ALA A 9 -1.814 0.846 -13.237 1.00 72.42 N ATOM 105 CA ALA A 9 -3.030 1.310 -13.894 1.00 21.22 C ATOM 106 C ALA A 9 -2.780 2.604 -14.660 1.00 50.30 C ATOM 107 O ALA A 9 -3.332 2.815 -15.739 1.00 13.00 O ATOM 108 CB ALA A 9 -4.140 1.505 -12.872 1.00 11.12 C ATOM 0 H ALA A 9 -1.831 0.917 -12.220 1.00 72.42 H new ATOM 0 HA ALA A 9 -3.340 0.549 -14.610 1.00 21.22 H new ATOM 0 HB1 ALA A 9 -5.042 1.852 -13.376 1.00 11.12 H new ATOM 0 HB2 ALA A 9 -4.345 0.558 -12.372 1.00 11.12 H new ATOM 0 HB3 ALA A 9 -3.830 2.245 -12.134 1.00 11.12 H new ATOM 114 N GLY A 10 -1.944 3.470 -14.094 1.00 70.22 N ATOM 115 CA GLY A 10 -1.637 4.734 -14.738 1.00 63.51 C ATOM 116 C GLY A 10 -0.736 4.565 -15.945 1.00 42.15 C ATOM 117 O GLY A 10 -0.878 5.278 -16.938 1.00 62.14 O ATOM 0 H GLY A 10 -1.474 3.319 -13.201 1.00 70.22 H new ATOM 0 HA2 GLY A 10 -2.565 5.216 -15.046 1.00 63.51 H new ATOM 0 HA3 GLY A 10 -1.156 5.397 -14.019 1.00 63.51 H new ATOM 121 N ALA A 11 0.195 3.620 -15.860 1.00 50.31 N ATOM 122 CA ALA A 11 1.122 3.360 -16.954 1.00 43.42 C ATOM 123 C ALA A 11 0.406 2.726 -18.142 1.00 1.51 C ATOM 124 O ALA A 11 0.641 3.098 -19.292 1.00 14.42 O ATOM 125 CB ALA A 11 2.259 2.466 -16.482 1.00 33.33 C ATOM 0 H ALA A 11 0.327 3.022 -15.044 1.00 50.31 H new ATOM 0 HA ALA A 11 1.536 4.314 -17.280 1.00 43.42 H new ATOM 0 HB1 ALA A 11 2.943 2.280 -17.310 1.00 33.33 H new ATOM 0 HB2 ALA A 11 2.796 2.958 -15.671 1.00 33.33 H new ATOM 0 HB3 ALA A 11 1.854 1.519 -16.127 1.00 33.33 H new ATOM 131 N VAL A 12 -0.468 1.766 -17.856 1.00 42.45 N ATOM 132 CA VAL A 12 -1.219 1.081 -18.901 1.00 63.34 C ATOM 133 C VAL A 12 -2.173 2.036 -19.609 1.00 34.22 C ATOM 134 O VAL A 12 -2.146 2.164 -20.833 1.00 14.41 O ATOM 135 CB VAL A 12 -2.023 -0.102 -18.330 1.00 60.23 C ATOM 136 CG1 VAL A 12 -1.096 -1.252 -17.967 1.00 72.51 C ATOM 137 CG2 VAL A 12 -2.836 0.340 -17.123 1.00 3.12 C ATOM 0 H VAL A 12 -0.673 1.445 -16.910 1.00 42.45 H new ATOM 0 HA VAL A 12 -0.491 0.703 -19.618 1.00 63.34 H new ATOM 0 HB VAL A 12 -2.714 -0.453 -19.096 1.00 60.23 H new ATOM 0 HG11 VAL A 12 -1.682 -2.079 -17.565 1.00 72.51 H new ATOM 0 HG12 VAL A 12 -0.563 -1.584 -18.858 1.00 72.51 H new ATOM 0 HG13 VAL A 12 -0.378 -0.918 -17.218 1.00 72.51 H new ATOM 0 HG21 VAL A 12 -3.398 -0.508 -16.732 1.00 3.12 H new ATOM 0 HG22 VAL A 12 -2.165 0.718 -16.351 1.00 3.12 H new ATOM 0 HG23 VAL A 12 -3.528 1.128 -17.419 1.00 3.12 H new ATOM 147 N VAL A 13 -3.017 2.705 -18.830 1.00 14.01 N ATOM 148 CA VAL A 13 -3.981 3.651 -19.381 1.00 64.42 C ATOM 149 C VAL A 13 -3.276 4.798 -20.096 1.00 55.31 C ATOM 150 O VAL A 13 -3.716 5.247 -21.154 1.00 45.21 O ATOM 151 CB VAL A 13 -4.893 4.227 -18.282 1.00 40.45 C ATOM 152 CG1 VAL A 13 -5.913 5.183 -18.882 1.00 74.35 C ATOM 153 CG2 VAL A 13 -5.584 3.106 -17.521 1.00 45.00 C ATOM 0 H VAL A 13 -3.053 2.610 -17.815 1.00 14.01 H new ATOM 0 HA VAL A 13 -4.592 3.101 -20.097 1.00 64.42 H new ATOM 0 HB VAL A 13 -4.276 4.786 -17.578 1.00 40.45 H new ATOM 0 HG11 VAL A 13 -6.549 5.580 -18.091 1.00 74.35 H new ATOM 0 HG12 VAL A 13 -5.395 6.004 -19.378 1.00 74.35 H new ATOM 0 HG13 VAL A 13 -6.527 4.651 -19.608 1.00 74.35 H new ATOM 0 HG21 VAL A 13 -6.224 3.532 -16.748 1.00 45.00 H new ATOM 0 HG22 VAL A 13 -6.189 2.517 -18.210 1.00 45.00 H new ATOM 0 HG23 VAL A 13 -4.834 2.464 -17.058 1.00 45.00 H new ATOM 163 N GLY A 14 -2.180 5.269 -19.510 1.00 44.44 N ATOM 164 CA GLY A 14 -1.431 6.361 -20.106 1.00 13.14 C ATOM 165 C GLY A 14 -0.828 5.988 -21.445 1.00 23.30 C ATOM 166 O GLY A 14 -0.692 6.832 -22.330 1.00 21.15 O ATOM 0 H GLY A 14 -1.797 4.915 -18.634 1.00 44.44 H new ATOM 0 HA2 GLY A 14 -2.088 7.221 -20.234 1.00 13.14 H new ATOM 0 HA3 GLY A 14 -0.636 6.666 -19.425 1.00 13.14 H new ATOM 170 N GLY A 15 -0.462 4.718 -21.595 1.00 34.03 N ATOM 171 CA GLY A 15 0.128 4.258 -22.838 1.00 74.50 C ATOM 172 C GLY A 15 -0.880 4.191 -23.968 1.00 51.24 C ATOM 173 O GLY A 15 -0.638 4.714 -25.057 1.00 54.12 O ATOM 0 H GLY A 15 -0.564 4.000 -20.878 1.00 34.03 H new ATOM 0 HA2 GLY A 15 0.941 4.927 -23.120 1.00 74.50 H new ATOM 0 HA3 GLY A 15 0.565 3.271 -22.686 1.00 74.50 H new ATOM 177 N LEU A 16 -2.012 3.546 -23.712 1.00 75.31 N ATOM 178 CA LEU A 16 -3.061 3.411 -24.718 1.00 1.14 C ATOM 179 C LEU A 16 -3.760 4.745 -24.957 1.00 53.20 C ATOM 180 O LEU A 16 -4.058 5.106 -26.095 1.00 1.32 O ATOM 181 CB LEU A 16 -4.081 2.358 -24.281 1.00 53.40 C ATOM 182 CG LEU A 16 -4.708 2.563 -22.901 1.00 62.42 C ATOM 183 CD1 LEU A 16 -6.175 2.940 -23.032 1.00 11.52 C ATOM 184 CD2 LEU A 16 -4.552 1.308 -22.054 1.00 5.43 C ATOM 0 H LEU A 16 -2.228 3.108 -22.817 1.00 75.31 H new ATOM 0 HA LEU A 16 -2.597 3.093 -25.652 1.00 1.14 H new ATOM 0 HB2 LEU A 16 -4.881 2.327 -25.021 1.00 53.40 H new ATOM 0 HB3 LEU A 16 -3.595 1.382 -24.296 1.00 53.40 H new ATOM 0 HG LEU A 16 -4.187 3.381 -22.404 1.00 62.42 H new ATOM 0 HD11 LEU A 16 -6.604 3.082 -22.040 1.00 11.52 H new ATOM 0 HD12 LEU A 16 -6.263 3.865 -23.601 1.00 11.52 H new ATOM 0 HD13 LEU A 16 -6.711 2.144 -23.549 1.00 11.52 H new ATOM 0 HD21 LEU A 16 -5.004 1.471 -21.075 1.00 5.43 H new ATOM 0 HD22 LEU A 16 -5.048 0.472 -22.548 1.00 5.43 H new ATOM 0 HD23 LEU A 16 -3.493 1.081 -21.932 1.00 5.43 H new ATOM 196 N GLY A 17 -4.018 5.475 -23.876 1.00 12.11 N ATOM 197 CA GLY A 17 -4.679 6.762 -23.990 1.00 4.30 C ATOM 198 C GLY A 17 -3.803 7.806 -24.653 1.00 43.55 C ATOM 199 O GLY A 17 -4.278 8.602 -25.463 1.00 2.03 O ATOM 0 H GLY A 17 -3.781 5.198 -22.923 1.00 12.11 H new ATOM 0 HA2 GLY A 17 -5.598 6.645 -24.564 1.00 4.30 H new ATOM 0 HA3 GLY A 17 -4.965 7.109 -22.997 1.00 4.30 H new ATOM 203 N GLY A 18 -2.518 7.805 -24.309 1.00 14.41 N ATOM 204 CA GLY A 18 -1.595 8.765 -24.885 1.00 11.52 C ATOM 205 C GLY A 18 -1.370 8.537 -26.366 1.00 70.32 C ATOM 206 O GLY A 18 -1.139 9.483 -27.119 1.00 62.15 O ATOM 0 H GLY A 18 -2.100 7.156 -23.642 1.00 14.41 H new ATOM 0 HA2 GLY A 18 -1.980 9.773 -24.730 1.00 11.52 H new ATOM 0 HA3 GLY A 18 -0.640 8.705 -24.362 1.00 11.52 H new ATOM 210 N TYR A 19 -1.436 7.278 -26.785 1.00 41.15 N ATOM 211 CA TYR A 19 -1.233 6.927 -28.186 1.00 54.42 C ATOM 212 C TYR A 19 -2.412 7.387 -29.039 1.00 33.23 C ATOM 213 O TYR A 19 -2.251 8.183 -29.963 1.00 61.22 O ATOM 214 CB TYR A 19 -1.041 5.417 -28.333 1.00 14.00 C ATOM 215 CG TYR A 19 -0.873 4.964 -29.766 1.00 14.42 C ATOM 216 CD1 TYR A 19 -0.555 5.872 -30.769 1.00 14.12 C ATOM 217 CD2 TYR A 19 -1.034 3.630 -30.117 1.00 65.20 C ATOM 218 CE1 TYR A 19 -0.402 5.463 -32.079 1.00 45.45 C ATOM 219 CE2 TYR A 19 -0.880 3.212 -31.425 1.00 31.13 C ATOM 220 CZ TYR A 19 -0.564 4.132 -32.402 1.00 54.43 C ATOM 221 OH TYR A 19 -0.412 3.720 -33.706 1.00 52.34 O ATOM 0 H TYR A 19 -1.628 6.484 -26.175 1.00 41.15 H new ATOM 0 HA TYR A 19 -0.335 7.436 -28.535 1.00 54.42 H new ATOM 0 HB2 TYR A 19 -0.165 5.113 -27.760 1.00 14.00 H new ATOM 0 HB3 TYR A 19 -1.900 4.906 -27.898 1.00 14.00 H new ATOM 0 HD1 TYR A 19 -0.425 6.915 -30.520 1.00 14.12 H new ATOM 0 HD2 TYR A 19 -1.284 2.907 -29.355 1.00 65.20 H new ATOM 0 HE1 TYR A 19 -0.157 6.182 -32.847 1.00 45.45 H new ATOM 0 HE2 TYR A 19 -1.006 2.170 -31.681 1.00 31.13 H new ATOM 0 HH TYR A 19 -0.559 2.753 -33.763 1.00 52.34 H new ATOM 231 N MET A 20 -3.598 6.879 -28.720 1.00 32.05 N ATOM 232 CA MET A 20 -4.806 7.238 -29.454 1.00 64.03 C ATOM 233 C MET A 20 -4.962 8.753 -29.536 1.00 13.15 C ATOM 234 O MET A 20 -4.984 9.328 -30.625 1.00 32.31 O ATOM 235 CB MET A 20 -6.037 6.621 -28.787 1.00 44.33 C ATOM 236 CG MET A 20 -6.057 6.788 -27.277 1.00 1.15 C ATOM 237 SD MET A 20 -7.140 5.599 -26.461 1.00 3.31 S ATOM 238 CE MET A 20 -6.533 4.061 -27.149 1.00 53.14 C ATOM 0 H MET A 20 -3.748 6.218 -27.958 1.00 32.05 H new ATOM 0 HA MET A 20 -4.716 6.845 -30.467 1.00 64.03 H new ATOM 0 HB2 MET A 20 -6.934 7.076 -29.207 1.00 44.33 H new ATOM 0 HB3 MET A 20 -6.076 5.559 -29.027 1.00 44.33 H new ATOM 0 HG2 MET A 20 -5.044 6.677 -26.890 1.00 1.15 H new ATOM 0 HG3 MET A 20 -6.383 7.799 -27.031 1.00 1.15 H new ATOM 0 HE1 MET A 20 -6.443 3.318 -26.356 1.00 53.14 H new ATOM 0 HE2 MET A 20 -7.229 3.701 -27.906 1.00 53.14 H new ATOM 0 HE3 MET A 20 -5.556 4.226 -27.604 1.00 53.14 H new ATOM 248 N LEU A 21 -5.071 9.395 -28.378 1.00 33.14 N ATOM 249 CA LEU A 21 -5.226 10.844 -28.318 1.00 14.32 C ATOM 250 C LEU A 21 -4.016 11.547 -28.924 1.00 23.12 C ATOM 251 O LEU A 21 -4.116 12.676 -29.402 1.00 64.25 O ATOM 252 CB LEU A 21 -5.421 11.297 -26.870 1.00 21.25 C ATOM 253 CG LEU A 21 -6.698 12.085 -26.579 1.00 14.15 C ATOM 254 CD1 LEU A 21 -7.927 11.240 -26.876 1.00 61.45 C ATOM 255 CD2 LEU A 21 -6.714 12.561 -25.133 1.00 61.21 C ATOM 0 H LEU A 21 -5.055 8.935 -27.468 1.00 33.14 H new ATOM 0 HA LEU A 21 -6.108 11.114 -28.898 1.00 14.32 H new ATOM 0 HB2 LEU A 21 -5.409 10.415 -26.230 1.00 21.25 H new ATOM 0 HB3 LEU A 21 -4.566 11.910 -26.584 1.00 21.25 H new ATOM 0 HG LEU A 21 -6.717 12.959 -27.229 1.00 14.15 H new ATOM 0 HD11 LEU A 21 -8.826 11.818 -26.663 1.00 61.45 H new ATOM 0 HD12 LEU A 21 -7.923 10.949 -27.926 1.00 61.45 H new ATOM 0 HD13 LEU A 21 -7.914 10.346 -26.252 1.00 61.45 H new ATOM 0 HD21 LEU A 21 -7.630 13.120 -24.944 1.00 61.21 H new ATOM 0 HD22 LEU A 21 -6.670 11.700 -24.466 1.00 61.21 H new ATOM 0 HD23 LEU A 21 -5.853 13.204 -24.952 1.00 61.21 H new ATOM 267 N GLY A 22 -2.872 10.869 -28.901 1.00 42.33 N ATOM 268 CA GLY A 22 -1.659 11.443 -29.453 1.00 44.43 C ATOM 269 C GLY A 22 -1.676 11.488 -30.968 1.00 44.13 C ATOM 270 O GLY A 22 -1.460 12.541 -31.567 1.00 44.55 O ATOM 0 H GLY A 22 -2.764 9.933 -28.510 1.00 42.33 H new ATOM 0 HA2 GLY A 22 -1.529 12.453 -29.064 1.00 44.43 H new ATOM 0 HA3 GLY A 22 -0.800 10.860 -29.120 1.00 44.43 H new ATOM 274 N SER A 23 -1.931 10.341 -31.590 1.00 14.32 N ATOM 275 CA SER A 23 -1.970 10.252 -33.045 1.00 10.52 C ATOM 276 C SER A 23 -3.247 10.882 -33.594 1.00 4.32 C ATOM 277 O SER A 23 -3.270 11.386 -34.716 1.00 52.13 O ATOM 278 CB SER A 23 -1.876 8.792 -33.490 1.00 60.14 C ATOM 279 OG SER A 23 -2.911 8.470 -34.404 1.00 25.33 O ATOM 0 H SER A 23 -2.114 9.460 -31.109 1.00 14.32 H new ATOM 0 HA SER A 23 -1.116 10.801 -33.441 1.00 10.52 H new ATOM 0 HB2 SER A 23 -0.907 8.612 -33.955 1.00 60.14 H new ATOM 0 HB3 SER A 23 -1.938 8.138 -32.620 1.00 60.14 H new ATOM 0 HG SER A 23 -2.828 7.532 -34.675 1.00 25.33 H new ATOM 285 N ALA A 24 -4.307 10.849 -32.793 1.00 42.31 N ATOM 286 CA ALA A 24 -5.587 11.418 -33.197 1.00 2.04 C ATOM 287 C ALA A 24 -5.488 12.931 -33.360 1.00 72.12 C ATOM 288 O ALA A 24 -5.992 13.494 -34.332 1.00 30.52 O ATOM 289 CB ALA A 24 -6.665 11.064 -32.183 1.00 3.13 C ATOM 0 H ALA A 24 -4.305 10.434 -31.861 1.00 42.31 H new ATOM 0 HA ALA A 24 -5.858 10.992 -34.163 1.00 2.04 H new ATOM 0 HB1 ALA A 24 -7.616 11.495 -32.497 1.00 3.13 H new ATOM 0 HB2 ALA A 24 -6.762 9.980 -32.118 1.00 3.13 H new ATOM 0 HB3 ALA A 24 -6.391 11.463 -31.206 1.00 3.13 H new ATOM 295 N MET A 25 -4.837 13.584 -32.403 1.00 64.33 N ATOM 296 CA MET A 25 -4.672 15.032 -32.443 1.00 10.23 C ATOM 297 C MET A 25 -3.550 15.426 -33.398 1.00 40.11 C ATOM 298 O MET A 25 -3.551 16.525 -33.953 1.00 14.04 O ATOM 299 CB MET A 25 -4.378 15.572 -31.042 1.00 23.33 C ATOM 300 CG MET A 25 -5.488 16.447 -30.482 1.00 24.41 C ATOM 301 SD MET A 25 -5.338 16.705 -28.704 1.00 35.44 S ATOM 302 CE MET A 25 -7.062 16.848 -28.237 1.00 3.33 C ATOM 0 H MET A 25 -4.415 13.134 -31.591 1.00 64.33 H new ATOM 0 HA MET A 25 -5.603 15.468 -32.805 1.00 10.23 H new ATOM 0 HB2 MET A 25 -4.212 14.733 -30.366 1.00 23.33 H new ATOM 0 HB3 MET A 25 -3.453 16.147 -31.070 1.00 23.33 H new ATOM 0 HG2 MET A 25 -5.475 17.412 -30.988 1.00 24.41 H new ATOM 0 HG3 MET A 25 -6.452 15.987 -30.699 1.00 24.41 H new ATOM 0 HE1 MET A 25 -7.135 17.011 -27.162 1.00 3.33 H new ATOM 0 HE2 MET A 25 -7.513 17.689 -28.763 1.00 3.33 H new ATOM 0 HE3 MET A 25 -7.588 15.931 -28.502 1.00 3.33 H new ATOM 312 N SER A 26 -2.594 14.522 -33.585 1.00 44.23 N ATOM 313 CA SER A 26 -1.463 14.778 -34.471 1.00 33.54 C ATOM 314 C SER A 26 -1.896 14.725 -35.933 1.00 2.13 C ATOM 315 O SER A 26 -1.352 15.436 -36.778 1.00 70.11 O ATOM 316 CB SER A 26 -0.351 13.758 -34.219 1.00 61.32 C ATOM 317 OG SER A 26 0.514 14.191 -33.184 1.00 0.41 O ATOM 0 H SER A 26 -2.579 13.606 -33.136 1.00 44.23 H new ATOM 0 HA SER A 26 -1.085 15.778 -34.258 1.00 33.54 H new ATOM 0 HB2 SER A 26 -0.789 12.796 -33.952 1.00 61.32 H new ATOM 0 HB3 SER A 26 0.220 13.605 -35.134 1.00 61.32 H new ATOM 0 HG SER A 26 0.194 13.846 -32.324 1.00 0.41 H new ATOM 323 N ARG A 27 -2.878 13.878 -36.223 1.00 21.03 N ATOM 324 CA ARG A 27 -3.384 13.731 -37.582 1.00 64.12 C ATOM 325 C ARG A 27 -4.511 14.723 -37.853 1.00 44.24 C ATOM 326 O ARG A 27 -4.874 15.517 -36.985 1.00 75.52 O ATOM 327 CB ARG A 27 -3.881 12.303 -37.812 1.00 62.44 C ATOM 328 CG ARG A 27 -2.817 11.370 -38.368 1.00 34.40 C ATOM 329 CD ARG A 27 -1.990 10.743 -37.256 1.00 41.34 C ATOM 330 NE ARG A 27 -0.918 9.901 -37.780 1.00 60.01 N ATOM 331 CZ ARG A 27 0.202 10.381 -38.309 1.00 71.13 C ATOM 332 NH1 ARG A 27 0.396 11.690 -38.384 1.00 54.41 N ATOM 333 NH2 ARG A 27 1.131 9.550 -38.765 1.00 2.35 N ATOM 0 H ARG A 27 -3.339 13.283 -35.535 1.00 21.03 H new ATOM 0 HA ARG A 27 -2.566 13.939 -38.272 1.00 64.12 H new ATOM 0 HB2 ARG A 27 -4.249 11.899 -36.869 1.00 62.44 H new ATOM 0 HB3 ARG A 27 -4.726 12.328 -38.500 1.00 62.44 H new ATOM 0 HG2 ARG A 27 -3.291 10.585 -38.957 1.00 34.40 H new ATOM 0 HG3 ARG A 27 -2.163 11.923 -39.042 1.00 34.40 H new ATOM 0 HD2 ARG A 27 -1.562 11.530 -36.635 1.00 41.34 H new ATOM 0 HD3 ARG A 27 -2.638 10.147 -36.614 1.00 41.34 H new ATOM 0 HE ARG A 27 -1.036 8.889 -37.737 1.00 60.01 H new ATOM 0 HH11 ARG A 27 -0.316 12.332 -38.035 1.00 54.41 H new ATOM 0 HH12 ARG A 27 1.257 12.055 -38.791 1.00 54.41 H new ATOM 0 HH21 ARG A 27 0.985 8.542 -38.709 1.00 2.35 H new ATOM 0 HH22 ARG A 27 1.991 9.919 -39.171 1.00 2.35 H new TER 347 ARG A 27