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+ 167:sc= -0.0261 (180deg=-0.335) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 HIS : no HD1:sc= -0.045 X(o=-0.045,f=-0.0023) USER MOD Single : A 3 MET CE :methyl -178:sc= -3.42 (180deg=-3.57) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 135:sc= -1.83 (180deg=-5.1!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl -139:sc= -0.206 (180deg=-0.943) USER MOD Single : A 26 SER OG : rot 93:sc= 0.114 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.894 0.666 -0.051 1.00 10.31 N ATOM 2 CA LYS A 1 1.601 0.132 -1.209 1.00 11.02 C ATOM 3 C LYS A 1 0.774 0.306 -2.479 1.00 22.11 C ATOM 4 O LYS A 1 0.900 -0.472 -3.425 1.00 21.20 O ATOM 5 CB LYS A 1 1.924 -1.349 -0.997 1.00 13.35 C ATOM 6 CG LYS A 1 0.714 -2.259 -1.122 1.00 3.03 C ATOM 7 CD LYS A 1 0.921 -3.567 -0.376 1.00 41.22 C ATOM 8 CE LYS A 1 1.360 -4.680 -1.315 1.00 61.11 C ATOM 9 NZ LYS A 1 1.507 -5.980 -0.603 1.00 44.15 N ATOM 0 H1 LYS A 1 1.363 0.346 0.820 1.00 10.31 H new ATOM 0 H2 LYS A 1 0.903 1.705 -0.088 1.00 10.31 H new ATOM 0 H3 LYS A 1 -0.090 0.328 -0.058 1.00 10.31 H new ATOM 0 HA LYS A 1 2.532 0.688 -1.323 1.00 11.02 H new ATOM 0 HB2 LYS A 1 2.676 -1.656 -1.724 1.00 13.35 H new ATOM 0 HB3 LYS A 1 2.365 -1.478 -0.009 1.00 13.35 H new ATOM 0 HG2 LYS A 1 -0.167 -1.751 -0.730 1.00 3.03 H new ATOM 0 HG3 LYS A 1 0.520 -2.466 -2.174 1.00 3.03 H new ATOM 0 HD2 LYS A 1 1.672 -3.429 0.402 1.00 41.22 H new ATOM 0 HD3 LYS A 1 -0.005 -3.854 0.122 1.00 41.22 H new ATOM 0 HE2 LYS A 1 0.631 -4.786 -2.118 1.00 61.11 H new ATOM 0 HE3 LYS A 1 2.309 -4.411 -1.779 1.00 61.11 H new ATOM 0 HZ1 LYS A 1 1.807 -6.713 -1.277 1.00 44.15 H new ATOM 0 HZ2 LYS A 1 2.221 -5.886 0.147 1.00 44.15 H new ATOM 0 HZ3 LYS A 1 0.595 -6.250 -0.181 1.00 44.15 H new ATOM 23 N HIS A 2 -0.071 1.332 -2.494 1.00 4.21 N ATOM 24 CA HIS A 2 -0.916 1.609 -3.649 1.00 55.24 C ATOM 25 C HIS A 2 -0.098 2.200 -4.793 1.00 4.41 C ATOM 26 O HIS A 2 -0.634 2.513 -5.856 1.00 24.03 O ATOM 27 CB HIS A 2 -2.044 2.568 -3.265 1.00 5.13 C ATOM 28 CG HIS A 2 -3.099 1.939 -2.408 1.00 51.04 C ATOM 29 ND1 HIS A 2 -3.746 2.613 -1.395 1.00 15.43 N ATOM 30 CD2 HIS A 2 -3.621 0.690 -2.420 1.00 44.04 C ATOM 31 CE1 HIS A 2 -4.619 1.806 -0.819 1.00 73.11 C ATOM 32 NE2 HIS A 2 -4.563 0.633 -1.423 1.00 60.32 N ATOM 0 H HIS A 2 -0.188 1.985 -1.719 1.00 4.21 H new ATOM 0 HA HIS A 2 -1.349 0.667 -3.985 1.00 55.24 H new ATOM 0 HB2 HIS A 2 -1.620 3.422 -2.737 1.00 5.13 H new ATOM 0 HB3 HIS A 2 -2.507 2.953 -4.173 1.00 5.13 H new ATOM 0 HD2 HIS A 2 -3.347 -0.112 -3.089 1.00 44.04 H new ATOM 0 HE1 HIS A 2 -5.268 2.062 0.005 1.00 73.11 H new ATOM 0 HE2 HIS A 2 -5.128 -0.183 -1.187 1.00 60.32 H new ATOM 40 N MET A 3 1.203 2.351 -4.566 1.00 42.44 N ATOM 41 CA MET A 3 2.095 2.905 -5.578 1.00 65.15 C ATOM 42 C MET A 3 2.217 1.961 -6.771 1.00 12.41 C ATOM 43 O MET A 3 2.284 2.402 -7.918 1.00 62.41 O ATOM 44 CB MET A 3 3.478 3.170 -4.980 1.00 23.30 C ATOM 45 CG MET A 3 4.538 3.495 -6.020 1.00 24.32 C ATOM 46 SD MET A 3 5.967 2.399 -5.921 1.00 2.31 S ATOM 47 CE MET A 3 5.184 0.802 -6.131 1.00 4.04 C ATOM 0 H MET A 3 1.662 2.098 -3.691 1.00 42.44 H new ATOM 0 HA MET A 3 1.670 3.847 -5.924 1.00 65.15 H new ATOM 0 HB2 MET A 3 3.407 3.998 -4.274 1.00 23.30 H new ATOM 0 HB3 MET A 3 3.794 2.294 -4.413 1.00 23.30 H new ATOM 0 HG2 MET A 3 4.099 3.424 -7.015 1.00 24.32 H new ATOM 0 HG3 MET A 3 4.866 4.526 -5.889 1.00 24.32 H new ATOM 0 HE1 MET A 3 5.935 0.016 -6.057 1.00 4.04 H new ATOM 0 HE2 MET A 3 4.433 0.660 -5.354 1.00 4.04 H new ATOM 0 HE3 MET A 3 4.706 0.757 -7.110 1.00 4.04 H new ATOM 57 N ALA A 4 2.244 0.662 -6.492 1.00 4.44 N ATOM 58 CA ALA A 4 2.356 -0.343 -7.541 1.00 51.55 C ATOM 59 C ALA A 4 1.065 -0.440 -8.347 1.00 60.23 C ATOM 60 O ALA A 4 1.093 -0.623 -9.563 1.00 63.25 O ATOM 61 CB ALA A 4 2.710 -1.695 -6.942 1.00 34.43 C ATOM 0 H ALA A 4 2.190 0.281 -5.547 1.00 4.44 H new ATOM 0 HA ALA A 4 3.154 -0.039 -8.218 1.00 51.55 H new ATOM 0 HB1 ALA A 4 2.790 -2.436 -7.738 1.00 34.43 H new ATOM 0 HB2 ALA A 4 3.662 -1.622 -6.417 1.00 34.43 H new ATOM 0 HB3 ALA A 4 1.932 -1.998 -6.242 1.00 34.43 H new ATOM 67 N GLY A 5 -0.067 -0.317 -7.660 1.00 61.44 N ATOM 68 CA GLY A 5 -1.353 -0.396 -8.329 1.00 45.40 C ATOM 69 C GLY A 5 -1.638 0.825 -9.181 1.00 40.12 C ATOM 70 O GLY A 5 -2.057 0.703 -10.332 1.00 32.03 O ATOM 0 H GLY A 5 -0.116 -0.164 -6.653 1.00 61.44 H new ATOM 0 HA2 GLY A 5 -1.379 -1.287 -8.956 1.00 45.40 H new ATOM 0 HA3 GLY A 5 -2.141 -0.507 -7.584 1.00 45.40 H new ATOM 74 N ALA A 6 -1.412 2.006 -8.615 1.00 11.11 N ATOM 75 CA ALA A 6 -1.647 3.254 -9.331 1.00 35.14 C ATOM 76 C ALA A 6 -0.661 3.421 -10.481 1.00 52.25 C ATOM 77 O ALA A 6 -1.012 3.937 -11.542 1.00 72.01 O ATOM 78 CB ALA A 6 -1.553 4.435 -8.376 1.00 54.34 C ATOM 0 H ALA A 6 -1.066 2.125 -7.663 1.00 11.11 H new ATOM 0 HA ALA A 6 -2.652 3.220 -9.752 1.00 35.14 H new ATOM 0 HB1 ALA A 6 -1.730 5.361 -8.923 1.00 54.34 H new ATOM 0 HB2 ALA A 6 -2.302 4.329 -7.591 1.00 54.34 H new ATOM 0 HB3 ALA A 6 -0.559 4.463 -7.929 1.00 54.34 H new ATOM 84 N ALA A 7 0.574 2.982 -10.264 1.00 43.33 N ATOM 85 CA ALA A 7 1.611 3.083 -11.284 1.00 71.52 C ATOM 86 C ALA A 7 1.347 2.114 -12.432 1.00 61.10 C ATOM 87 O ALA A 7 1.531 2.456 -13.600 1.00 32.32 O ATOM 88 CB ALA A 7 2.979 2.820 -10.673 1.00 64.14 C ATOM 0 H ALA A 7 0.881 2.553 -9.391 1.00 43.33 H new ATOM 0 HA ALA A 7 1.594 4.096 -11.686 1.00 71.52 H new ATOM 0 HB1 ALA A 7 3.744 2.899 -11.446 1.00 64.14 H new ATOM 0 HB2 ALA A 7 3.176 3.554 -9.892 1.00 64.14 H new ATOM 0 HB3 ALA A 7 2.999 1.819 -10.243 1.00 64.14 H new ATOM 94 N ALA A 8 0.916 0.904 -12.092 1.00 21.44 N ATOM 95 CA ALA A 8 0.626 -0.114 -13.094 1.00 51.12 C ATOM 96 C ALA A 8 -0.565 0.289 -13.957 1.00 10.31 C ATOM 97 O ALA A 8 -0.515 0.196 -15.183 1.00 12.00 O ATOM 98 CB ALA A 8 0.365 -1.455 -12.425 1.00 22.12 C ATOM 0 H ALA A 8 0.760 0.605 -11.130 1.00 21.44 H new ATOM 0 HA ALA A 8 1.497 -0.208 -13.743 1.00 51.12 H new ATOM 0 HB1 ALA A 8 0.150 -2.205 -13.186 1.00 22.12 H new ATOM 0 HB2 ALA A 8 1.245 -1.756 -11.857 1.00 22.12 H new ATOM 0 HB3 ALA A 8 -0.488 -1.366 -11.752 1.00 22.12 H new ATOM 104 N ALA A 9 -1.635 0.737 -13.308 1.00 51.02 N ATOM 105 CA ALA A 9 -2.838 1.156 -14.017 1.00 32.53 C ATOM 106 C ALA A 9 -2.595 2.442 -14.798 1.00 54.14 C ATOM 107 O ALA A 9 -3.115 2.618 -15.900 1.00 3.33 O ATOM 108 CB ALA A 9 -3.990 1.339 -13.039 1.00 65.00 C ATOM 0 H ALA A 9 -1.693 0.819 -12.293 1.00 51.02 H new ATOM 0 HA ALA A 9 -3.101 0.374 -14.729 1.00 32.53 H new ATOM 0 HB1 ALA A 9 -4.882 1.652 -13.582 1.00 65.00 H new ATOM 0 HB2 ALA A 9 -4.188 0.396 -12.529 1.00 65.00 H new ATOM 0 HB3 ALA A 9 -3.726 2.100 -12.305 1.00 65.00 H new ATOM 114 N GLY A 10 -1.803 3.340 -14.221 1.00 22.14 N ATOM 115 CA GLY A 10 -1.506 4.599 -14.877 1.00 51.45 C ATOM 116 C GLY A 10 -0.555 4.434 -16.046 1.00 4.02 C ATOM 117 O GLY A 10 -0.679 5.123 -17.058 1.00 64.42 O ATOM 0 H GLY A 10 -1.361 3.218 -13.310 1.00 22.14 H new ATOM 0 HA2 GLY A 10 -2.434 5.050 -15.229 1.00 51.45 H new ATOM 0 HA3 GLY A 10 -1.071 5.288 -14.153 1.00 51.45 H new ATOM 121 N ALA A 11 0.399 3.519 -15.905 1.00 42.32 N ATOM 122 CA ALA A 11 1.375 3.266 -16.957 1.00 64.45 C ATOM 123 C ALA A 11 0.724 2.590 -18.159 1.00 51.14 C ATOM 124 O ALA A 11 0.989 2.951 -19.306 1.00 61.42 O ATOM 125 CB ALA A 11 2.516 2.412 -16.424 1.00 44.02 C ATOM 0 H ALA A 11 0.516 2.941 -15.073 1.00 42.32 H new ATOM 0 HA ALA A 11 1.775 4.225 -17.285 1.00 64.45 H new ATOM 0 HB1 ALA A 11 3.238 2.231 -17.221 1.00 44.02 H new ATOM 0 HB2 ALA A 11 3.006 2.932 -15.601 1.00 44.02 H new ATOM 0 HB3 ALA A 11 2.122 1.460 -16.068 1.00 44.02 H new ATOM 131 N VAL A 12 -0.130 1.607 -17.889 1.00 43.55 N ATOM 132 CA VAL A 12 -0.820 0.881 -18.949 1.00 44.51 C ATOM 133 C VAL A 12 -1.777 1.794 -19.707 1.00 52.00 C ATOM 134 O VAL A 12 -1.709 1.904 -20.931 1.00 71.13 O ATOM 135 CB VAL A 12 -1.607 -0.317 -18.387 1.00 63.55 C ATOM 136 CG1 VAL A 12 -0.659 -1.437 -17.984 1.00 51.13 C ATOM 137 CG2 VAL A 12 -2.466 0.115 -17.209 1.00 73.12 C ATOM 0 H VAL A 12 -0.360 1.295 -16.945 1.00 43.55 H new ATOM 0 HA VAL A 12 -0.054 0.515 -19.633 1.00 44.51 H new ATOM 0 HB VAL A 12 -2.266 -0.695 -19.168 1.00 63.55 H new ATOM 0 HG11 VAL A 12 -1.233 -2.275 -17.589 1.00 51.13 H new ATOM 0 HG12 VAL A 12 -0.091 -1.764 -18.855 1.00 51.13 H new ATOM 0 HG13 VAL A 12 0.028 -1.075 -17.219 1.00 51.13 H new ATOM 0 HG21 VAL A 12 -3.015 -0.745 -16.825 1.00 73.12 H new ATOM 0 HG22 VAL A 12 -1.829 0.520 -16.423 1.00 73.12 H new ATOM 0 HG23 VAL A 12 -3.171 0.880 -17.534 1.00 73.12 H new ATOM 147 N VAL A 13 -2.670 2.448 -18.971 1.00 10.12 N ATOM 148 CA VAL A 13 -3.642 3.353 -19.573 1.00 5.41 C ATOM 149 C VAL A 13 -2.948 4.509 -20.286 1.00 21.31 C ATOM 150 O VAL A 13 -3.363 4.924 -21.367 1.00 14.13 O ATOM 151 CB VAL A 13 -4.608 3.922 -18.517 1.00 51.22 C ATOM 152 CG1 VAL A 13 -5.623 4.850 -19.167 1.00 74.32 C ATOM 153 CG2 VAL A 13 -5.305 2.795 -17.771 1.00 20.41 C ATOM 0 H VAL A 13 -2.740 2.368 -17.957 1.00 10.12 H new ATOM 0 HA VAL A 13 -4.210 2.771 -20.298 1.00 5.41 H new ATOM 0 HB VAL A 13 -4.031 4.501 -17.796 1.00 51.22 H new ATOM 0 HG11 VAL A 13 -6.297 5.242 -18.406 1.00 74.32 H new ATOM 0 HG12 VAL A 13 -5.103 5.676 -19.652 1.00 74.32 H new ATOM 0 HG13 VAL A 13 -6.198 4.297 -19.910 1.00 74.32 H new ATOM 0 HG21 VAL A 13 -5.984 3.215 -17.029 1.00 20.41 H new ATOM 0 HG22 VAL A 13 -5.871 2.187 -18.477 1.00 20.41 H new ATOM 0 HG23 VAL A 13 -4.561 2.174 -17.272 1.00 20.41 H new ATOM 163 N GLY A 14 -1.887 5.024 -19.673 1.00 24.05 N ATOM 164 CA GLY A 14 -1.151 6.127 -20.263 1.00 72.23 C ATOM 165 C GLY A 14 -0.490 5.747 -21.573 1.00 51.14 C ATOM 166 O GLY A 14 -0.350 6.578 -22.470 1.00 31.11 O ATOM 0 H GLY A 14 -1.524 4.697 -18.778 1.00 24.05 H new ATOM 0 HA2 GLY A 14 -1.829 6.964 -20.431 1.00 72.23 H new ATOM 0 HA3 GLY A 14 -0.390 6.469 -19.561 1.00 72.23 H new ATOM 170 N GLY A 15 -0.080 4.487 -21.685 1.00 33.04 N ATOM 171 CA GLY A 15 0.567 4.022 -22.897 1.00 74.44 C ATOM 172 C GLY A 15 -0.398 3.903 -24.060 1.00 73.33 C ATOM 173 O GLY A 15 -0.134 4.412 -25.150 1.00 73.25 O ATOM 0 H GLY A 15 -0.185 3.780 -20.957 1.00 33.04 H new ATOM 0 HA2 GLY A 15 1.370 4.710 -23.164 1.00 74.44 H new ATOM 0 HA3 GLY A 15 1.027 3.052 -22.710 1.00 74.44 H new ATOM 177 N LEU A 16 -1.519 3.228 -23.830 1.00 71.22 N ATOM 178 CA LEU A 16 -2.527 3.042 -24.868 1.00 70.33 C ATOM 179 C LEU A 16 -3.257 4.349 -25.159 1.00 33.02 C ATOM 180 O LEU A 16 -3.525 4.679 -26.313 1.00 51.13 O ATOM 181 CB LEU A 16 -3.530 1.967 -24.446 1.00 71.10 C ATOM 182 CG LEU A 16 -4.209 2.177 -23.092 1.00 54.43 C ATOM 183 CD1 LEU A 16 -5.682 2.506 -23.280 1.00 35.44 C ATOM 184 CD2 LEU A 16 -4.043 0.945 -22.215 1.00 1.42 C ATOM 0 H LEU A 16 -1.753 2.800 -22.934 1.00 71.22 H new ATOM 0 HA LEU A 16 -2.021 2.720 -25.778 1.00 70.33 H new ATOM 0 HB2 LEU A 16 -4.303 1.900 -25.211 1.00 71.10 H new ATOM 0 HB3 LEU A 16 -3.016 1.006 -24.427 1.00 71.10 H new ATOM 0 HG LEU A 16 -3.730 3.020 -22.593 1.00 54.43 H new ATOM 0 HD11 LEU A 16 -6.149 2.652 -22.306 1.00 35.44 H new ATOM 0 HD12 LEU A 16 -5.779 3.418 -23.870 1.00 35.44 H new ATOM 0 HD13 LEU A 16 -6.175 1.684 -23.799 1.00 35.44 H new ATOM 0 HD21 LEU A 16 -4.532 1.113 -21.256 1.00 1.42 H new ATOM 0 HD22 LEU A 16 -4.495 0.084 -22.708 1.00 1.42 H new ATOM 0 HD23 LEU A 16 -2.982 0.754 -22.053 1.00 1.42 H new ATOM 196 N GLY A 17 -3.575 5.091 -24.102 1.00 72.02 N ATOM 197 CA GLY A 17 -4.269 6.355 -24.265 1.00 75.11 C ATOM 198 C GLY A 17 -3.403 7.412 -24.920 1.00 1.21 C ATOM 199 O GLY A 17 -3.873 8.177 -25.761 1.00 35.01 O ATOM 0 H GLY A 17 -3.364 4.839 -23.136 1.00 72.02 H new ATOM 0 HA2 GLY A 17 -5.164 6.199 -24.867 1.00 75.11 H new ATOM 0 HA3 GLY A 17 -4.599 6.713 -23.290 1.00 75.11 H new ATOM 203 N GLY A 18 -2.132 7.457 -24.532 1.00 42.12 N ATOM 204 CA GLY A 18 -1.218 8.434 -25.096 1.00 73.52 C ATOM 205 C GLY A 18 -0.936 8.183 -26.564 1.00 63.02 C ATOM 206 O GLY A 18 -0.707 9.121 -27.328 1.00 75.15 O ATOM 0 H GLY A 18 -1.719 6.835 -23.837 1.00 42.12 H new ATOM 0 HA2 GLY A 18 -1.638 9.432 -24.975 1.00 73.52 H new ATOM 0 HA3 GLY A 18 -0.281 8.413 -24.540 1.00 73.52 H new ATOM 210 N TYR A 19 -0.949 6.915 -26.959 1.00 71.14 N ATOM 211 CA TYR A 19 -0.688 6.543 -28.345 1.00 11.40 C ATOM 212 C TYR A 19 -1.850 6.950 -29.246 1.00 71.01 C ATOM 213 O TYR A 19 -1.681 7.733 -30.181 1.00 23.53 O ATOM 214 CB TYR A 19 -0.446 5.037 -28.454 1.00 73.12 C ATOM 215 CG TYR A 19 -0.214 4.562 -29.871 1.00 5.23 C ATOM 216 CD1 TYR A 19 0.111 5.460 -30.880 1.00 64.24 C ATOM 217 CD2 TYR A 19 -0.319 3.217 -30.200 1.00 34.52 C ATOM 218 CE1 TYR A 19 0.324 5.031 -32.176 1.00 64.12 C ATOM 219 CE2 TYR A 19 -0.107 2.778 -31.492 1.00 43.55 C ATOM 220 CZ TYR A 19 0.215 3.689 -32.477 1.00 53.31 C ATOM 221 OH TYR A 19 0.426 3.257 -33.766 1.00 51.14 O ATOM 0 H TYR A 19 -1.137 6.127 -26.339 1.00 71.14 H new ATOM 0 HA TYR A 19 0.206 7.072 -28.675 1.00 11.40 H new ATOM 0 HB2 TYR A 19 0.418 4.771 -27.845 1.00 73.12 H new ATOM 0 HB3 TYR A 19 -1.304 4.509 -28.038 1.00 73.12 H new ATOM 0 HD1 TYR A 19 0.199 6.511 -30.647 1.00 64.24 H new ATOM 0 HD2 TYR A 19 -0.571 2.501 -29.431 1.00 34.52 H new ATOM 0 HE1 TYR A 19 0.574 5.742 -32.949 1.00 64.12 H new ATOM 0 HE2 TYR A 19 -0.193 1.728 -31.730 1.00 43.55 H new ATOM 0 HH TYR A 19 0.312 2.285 -33.808 1.00 51.14 H new ATOM 231 N MET A 20 -3.031 6.412 -28.957 1.00 44.40 N ATOM 232 CA MET A 20 -4.222 6.720 -29.739 1.00 52.15 C ATOM 233 C MET A 20 -4.421 8.228 -29.857 1.00 33.15 C ATOM 234 O MET A 20 -4.421 8.781 -30.957 1.00 72.22 O ATOM 235 CB MET A 20 -5.456 6.079 -29.102 1.00 74.24 C ATOM 236 CG MET A 20 -5.533 6.273 -27.597 1.00 31.33 C ATOM 237 SD MET A 20 -6.605 5.065 -26.795 1.00 23.45 S ATOM 238 CE MET A 20 -5.926 3.534 -27.431 1.00 42.32 C ATOM 0 H MET A 20 -3.188 5.761 -28.187 1.00 44.40 H new ATOM 0 HA MET A 20 -4.085 6.311 -30.740 1.00 52.15 H new ATOM 0 HB2 MET A 20 -6.351 6.499 -29.560 1.00 74.24 H new ATOM 0 HB3 MET A 20 -5.456 5.012 -29.323 1.00 74.24 H new ATOM 0 HG2 MET A 20 -4.531 6.202 -27.174 1.00 31.33 H new ATOM 0 HG3 MET A 20 -5.899 7.277 -27.382 1.00 31.33 H new ATOM 0 HE1 MET A 20 -5.824 2.816 -26.618 1.00 42.32 H new ATOM 0 HE2 MET A 20 -6.593 3.128 -28.192 1.00 42.32 H new ATOM 0 HE3 MET A 20 -4.947 3.725 -27.871 1.00 42.32 H new ATOM 248 N LEU A 21 -4.591 8.888 -28.716 1.00 72.12 N ATOM 249 CA LEU A 21 -4.792 10.333 -28.691 1.00 22.40 C ATOM 250 C LEU A 21 -3.579 11.061 -29.262 1.00 74.23 C ATOM 251 O LEU A 21 -3.693 12.180 -29.760 1.00 65.04 O ATOM 252 CB LEU A 21 -5.058 10.805 -27.261 1.00 2.53 C ATOM 253 CG LEU A 21 -6.375 11.548 -27.033 1.00 71.22 C ATOM 254 CD1 LEU A 21 -7.558 10.644 -27.344 1.00 22.32 C ATOM 255 CD2 LEU A 21 -6.457 12.064 -25.604 1.00 24.42 C ATOM 0 H LEU A 21 -4.594 8.446 -27.797 1.00 72.12 H new ATOM 0 HA LEU A 21 -5.658 10.566 -29.311 1.00 22.40 H new ATOM 0 HB2 LEU A 21 -5.036 9.936 -26.603 1.00 2.53 H new ATOM 0 HB3 LEU A 21 -4.239 11.457 -26.957 1.00 2.53 H new ATOM 0 HG LEU A 21 -6.409 12.403 -27.708 1.00 71.22 H new ATOM 0 HD11 LEU A 21 -8.487 11.189 -27.176 1.00 22.32 H new ATOM 0 HD12 LEU A 21 -7.508 10.324 -28.385 1.00 22.32 H new ATOM 0 HD13 LEU A 21 -7.528 9.769 -26.694 1.00 22.32 H new ATOM 0 HD21 LEU A 21 -7.401 12.590 -25.461 1.00 24.42 H new ATOM 0 HD22 LEU A 21 -6.400 11.225 -24.910 1.00 24.42 H new ATOM 0 HD23 LEU A 21 -5.629 12.747 -25.416 1.00 24.42 H new ATOM 267 N GLY A 22 -2.419 10.416 -29.188 1.00 61.03 N ATOM 268 CA GLY A 22 -1.202 11.016 -29.704 1.00 14.43 C ATOM 269 C GLY A 22 -1.163 11.038 -31.219 1.00 32.32 C ATOM 270 O GLY A 22 -0.956 12.088 -31.827 1.00 32.15 O ATOM 0 H GLY A 22 -2.300 9.489 -28.780 1.00 61.03 H new ATOM 0 HA2 GLY A 22 -1.115 12.035 -29.327 1.00 14.43 H new ATOM 0 HA3 GLY A 22 -0.341 10.463 -29.330 1.00 14.43 H new ATOM 274 N SER A 23 -1.361 9.874 -31.831 1.00 2.33 N ATOM 275 CA SER A 23 -1.342 9.762 -33.285 1.00 5.45 C ATOM 276 C SER A 23 -2.616 10.341 -33.891 1.00 12.31 C ATOM 277 O SER A 23 -2.612 10.833 -35.019 1.00 11.32 O ATOM 278 CB SER A 23 -1.183 8.299 -33.702 1.00 53.24 C ATOM 279 OG SER A 23 0.049 8.090 -34.371 1.00 33.04 O ATOM 0 H SER A 23 -1.536 8.996 -31.343 1.00 2.33 H new ATOM 0 HA SER A 23 -0.492 10.333 -33.658 1.00 5.45 H new ATOM 0 HB2 SER A 23 -1.235 7.659 -32.821 1.00 53.24 H new ATOM 0 HB3 SER A 23 -2.008 8.012 -34.354 1.00 53.24 H new ATOM 0 HG SER A 23 0.127 7.147 -34.626 1.00 33.04 H new ATOM 285 N ALA A 24 -3.706 10.278 -33.133 1.00 11.31 N ATOM 286 CA ALA A 24 -4.988 10.797 -33.593 1.00 41.54 C ATOM 287 C ALA A 24 -4.937 12.312 -33.765 1.00 60.25 C ATOM 288 O ALA A 24 -5.423 12.849 -34.760 1.00 14.42 O ATOM 289 CB ALA A 24 -6.093 10.412 -32.622 1.00 33.42 C ATOM 0 H ALA A 24 -3.727 9.872 -32.197 1.00 11.31 H new ATOM 0 HA ALA A 24 -5.203 10.354 -34.565 1.00 41.54 H new ATOM 0 HB1 ALA A 24 -7.044 10.806 -32.979 1.00 33.42 H new ATOM 0 HB2 ALA A 24 -6.154 9.326 -32.552 1.00 33.42 H new ATOM 0 HB3 ALA A 24 -5.874 10.827 -31.638 1.00 33.42 H new ATOM 295 N MET A 25 -4.346 12.994 -32.790 1.00 63.01 N ATOM 296 CA MET A 25 -4.231 14.447 -32.835 1.00 54.10 C ATOM 297 C MET A 25 -3.088 14.874 -33.749 1.00 44.53 C ATOM 298 O MET A 25 -3.106 15.969 -34.312 1.00 10.22 O ATOM 299 CB MET A 25 -4.012 15.006 -31.428 1.00 45.51 C ATOM 300 CG MET A 25 -3.280 16.339 -31.411 1.00 71.14 C ATOM 301 SD MET A 25 -3.190 17.061 -29.762 1.00 13.23 S ATOM 302 CE MET A 25 -4.930 17.259 -29.384 1.00 2.33 C ATOM 0 H MET A 25 -3.939 12.564 -31.959 1.00 63.01 H new ATOM 0 HA MET A 25 -5.162 14.848 -33.236 1.00 54.10 H new ATOM 0 HB2 MET A 25 -4.979 15.125 -30.939 1.00 45.51 H new ATOM 0 HB3 MET A 25 -3.445 14.282 -30.842 1.00 45.51 H new ATOM 0 HG2 MET A 25 -2.271 16.200 -31.798 1.00 71.14 H new ATOM 0 HG3 MET A 25 -3.785 17.035 -32.081 1.00 71.14 H new ATOM 0 HE1 MET A 25 -5.088 18.216 -28.887 1.00 2.33 H new ATOM 0 HE2 MET A 25 -5.509 17.230 -30.307 1.00 2.33 H new ATOM 0 HE3 MET A 25 -5.254 16.452 -28.727 1.00 2.33 H new ATOM 312 N SER A 26 -2.093 14.004 -33.893 1.00 35.14 N ATOM 313 CA SER A 26 -0.939 14.293 -34.735 1.00 53.44 C ATOM 314 C SER A 26 -1.312 14.215 -36.213 1.00 12.12 C ATOM 315 O SER A 26 -0.763 14.940 -37.042 1.00 40.51 O ATOM 316 CB SER A 26 0.198 13.316 -34.432 1.00 41.33 C ATOM 317 OG SER A 26 1.005 13.787 -33.367 1.00 13.34 O ATOM 0 H SER A 26 -2.064 13.092 -33.437 1.00 35.14 H new ATOM 0 HA SER A 26 -0.605 15.307 -34.515 1.00 53.44 H new ATOM 0 HB2 SER A 26 -0.215 12.341 -34.175 1.00 41.33 H new ATOM 0 HB3 SER A 26 0.810 13.178 -35.323 1.00 41.33 H new ATOM 0 HG SER A 26 0.673 13.423 -32.520 1.00 13.34 H new ATOM 323 N ARG A 27 -2.250 13.329 -36.534 1.00 4.42 N ATOM 324 CA ARG A 27 -2.696 13.154 -37.911 1.00 2.34 C ATOM 325 C ARG A 27 -1.553 12.664 -38.795 1.00 4.45 C ATOM 326 O ARG A 27 -1.522 12.938 -39.994 1.00 61.15 O ATOM 327 CB ARG A 27 -3.252 14.469 -38.460 1.00 51.20 C ATOM 328 CG ARG A 27 -4.207 15.171 -37.509 1.00 15.12 C ATOM 329 CD ARG A 27 -5.484 14.369 -37.309 1.00 50.31 C ATOM 330 NE ARG A 27 -6.344 14.955 -36.284 1.00 24.11 N ATOM 331 CZ ARG A 27 -7.586 14.549 -36.047 1.00 22.35 C ATOM 332 NH1 ARG A 27 -8.111 13.560 -36.757 1.00 42.11 N ATOM 333 NH2 ARG A 27 -8.305 15.131 -35.096 1.00 55.51 N ATOM 0 H ARG A 27 -2.715 12.722 -35.859 1.00 4.42 H new ATOM 0 HA ARG A 27 -3.485 12.402 -37.918 1.00 2.34 H new ATOM 0 HB2 ARG A 27 -2.422 15.138 -38.687 1.00 51.20 H new ATOM 0 HB3 ARG A 27 -3.768 14.271 -39.399 1.00 51.20 H new ATOM 0 HG2 ARG A 27 -3.718 15.324 -36.547 1.00 15.12 H new ATOM 0 HG3 ARG A 27 -4.453 16.158 -37.901 1.00 15.12 H new ATOM 0 HD2 ARG A 27 -6.029 14.314 -38.251 1.00 50.31 H new ATOM 0 HD3 ARG A 27 -5.230 13.347 -37.028 1.00 50.31 H new ATOM 0 HE ARG A 27 -5.970 15.718 -35.719 1.00 24.11 H new ATOM 0 HH11 ARG A 27 -7.561 13.109 -37.488 1.00 42.11 H new ATOM 0 HH12 ARG A 27 -9.065 13.250 -36.573 1.00 42.11 H new ATOM 0 HH21 ARG A 27 -7.904 15.891 -34.546 1.00 55.51 H new ATOM 0 HH22 ARG A 27 -9.259 14.819 -34.915 1.00 55.51 H new TER 347 ARG A 27