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+ 175:sc= 0 (180deg=-0.0512) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 HIS : no HD1:sc= 0 X(o=0,f=-0.036) USER MOD Single : A 3 MET CE :methyl -119:sc= -3.22! (180deg=-7.37!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 136:sc= -1.75 (180deg=-5.05!) USER MOD Single : A 23 SER OG : rot 180:sc= -0.33 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 1.329 0.000 0.000 1.00 13.00 N ATOM 2 CA LYS A 1 2.094 -0.002 -1.241 1.00 3.51 C ATOM 3 C LYS A 1 1.170 0.098 -2.450 1.00 43.14 C ATOM 4 O LYS A 1 1.293 -0.672 -3.403 1.00 63.23 O ATOM 5 CB LYS A 1 2.944 -1.270 -1.338 1.00 63.33 C ATOM 6 CG LYS A 1 2.132 -2.552 -1.282 1.00 20.54 C ATOM 7 CD LYS A 1 2.826 -3.685 -2.019 1.00 71.33 C ATOM 8 CE LYS A 1 2.657 -3.555 -3.525 1.00 65.24 C ATOM 9 NZ LYS A 1 3.583 -4.456 -4.267 1.00 31.02 N ATOM 0 H1 LYS A 1 1.971 -0.154 0.804 1.00 13.00 H new ATOM 0 H2 LYS A 1 0.849 0.916 0.111 1.00 13.00 H new ATOM 0 H3 LYS A 1 0.620 -0.761 -0.028 1.00 13.00 H new ATOM 0 HA LYS A 1 2.751 0.868 -1.235 1.00 3.51 H new ATOM 0 HB2 LYS A 1 3.509 -1.248 -2.270 1.00 63.33 H new ATOM 0 HB3 LYS A 1 3.670 -1.274 -0.525 1.00 63.33 H new ATOM 0 HG2 LYS A 1 1.972 -2.837 -0.242 1.00 20.54 H new ATOM 0 HG3 LYS A 1 1.149 -2.380 -1.720 1.00 20.54 H new ATOM 0 HD2 LYS A 1 3.887 -3.687 -1.770 1.00 71.33 H new ATOM 0 HD3 LYS A 1 2.419 -4.640 -1.687 1.00 71.33 H new ATOM 0 HE2 LYS A 1 1.628 -3.789 -3.796 1.00 65.24 H new ATOM 0 HE3 LYS A 1 2.839 -2.522 -3.823 1.00 65.24 H new ATOM 0 HZ1 LYS A 1 3.437 -4.338 -5.290 1.00 31.02 H new ATOM 0 HZ2 LYS A 1 4.566 -4.216 -4.028 1.00 31.02 H new ATOM 0 HZ3 LYS A 1 3.393 -5.444 -4.002 1.00 31.02 H new ATOM 23 N HIS A 2 0.246 1.052 -2.406 1.00 52.23 N ATOM 24 CA HIS A 2 -0.698 1.254 -3.500 1.00 62.42 C ATOM 25 C HIS A 2 -0.011 1.904 -4.697 1.00 51.13 C ATOM 26 O HIS A 2 -0.643 2.168 -5.720 1.00 13.04 O ATOM 27 CB HIS A 2 -1.870 2.119 -3.038 1.00 12.24 C ATOM 28 CG HIS A 2 -2.963 1.341 -2.371 1.00 4.21 C ATOM 29 ND1 HIS A 2 -2.722 0.270 -1.536 1.00 53.22 N ATOM 30 CD2 HIS A 2 -4.308 1.485 -2.418 1.00 43.11 C ATOM 31 CE1 HIS A 2 -3.872 -0.212 -1.100 1.00 73.13 C ATOM 32 NE2 HIS A 2 -4.850 0.508 -1.620 1.00 70.24 N ATOM 0 H HIS A 2 0.130 1.698 -1.625 1.00 52.23 H new ATOM 0 HA HIS A 2 -1.076 0.278 -3.806 1.00 62.42 H new ATOM 0 HB2 HIS A 2 -1.501 2.877 -2.347 1.00 12.24 H new ATOM 0 HB3 HIS A 2 -2.283 2.646 -3.898 1.00 12.24 H new ATOM 0 HD2 HIS A 2 -4.853 2.230 -2.979 1.00 43.11 H new ATOM 0 HE1 HIS A 2 -3.992 -1.052 -0.432 1.00 73.13 H new ATOM 0 HE2 HIS A 2 -5.846 0.362 -1.455 1.00 70.24 H new ATOM 40 N MET A 3 1.286 2.160 -4.562 1.00 11.40 N ATOM 41 CA MET A 3 2.058 2.780 -5.633 1.00 71.20 C ATOM 42 C MET A 3 2.149 1.855 -6.843 1.00 32.14 C ATOM 43 O MET A 3 2.209 2.313 -7.983 1.00 13.40 O ATOM 44 CB MET A 3 3.462 3.133 -5.140 1.00 4.12 C ATOM 45 CG MET A 3 4.146 2.001 -4.390 1.00 14.35 C ATOM 46 SD MET A 3 5.572 1.343 -5.274 1.00 43.31 S ATOM 47 CE MET A 3 5.090 -0.371 -5.468 1.00 14.42 C ATOM 0 H MET A 3 1.824 1.948 -3.722 1.00 11.40 H new ATOM 0 HA MET A 3 1.546 3.694 -5.934 1.00 71.20 H new ATOM 0 HB2 MET A 3 4.077 3.416 -5.994 1.00 4.12 H new ATOM 0 HB3 MET A 3 3.401 4.005 -4.488 1.00 4.12 H new ATOM 0 HG2 MET A 3 4.464 2.359 -3.411 1.00 14.35 H new ATOM 0 HG3 MET A 3 3.428 1.199 -4.218 1.00 14.35 H new ATOM 0 HE1 MET A 3 5.813 -1.012 -4.963 1.00 14.42 H new ATOM 0 HE2 MET A 3 4.103 -0.523 -5.031 1.00 14.42 H new ATOM 0 HE3 MET A 3 5.061 -0.623 -6.528 1.00 14.42 H new ATOM 57 N ALA A 4 2.159 0.551 -6.585 1.00 51.05 N ATOM 58 CA ALA A 4 2.241 -0.438 -7.653 1.00 52.45 C ATOM 59 C ALA A 4 0.935 -0.507 -8.438 1.00 63.23 C ATOM 60 O ALA A 4 0.941 -0.667 -9.658 1.00 73.21 O ATOM 61 CB ALA A 4 2.589 -1.804 -7.082 1.00 60.11 C ATOM 0 H ALA A 4 2.111 0.155 -5.646 1.00 51.05 H new ATOM 0 HA ALA A 4 3.031 -0.132 -8.339 1.00 52.45 H new ATOM 0 HB1 ALA A 4 2.647 -2.532 -7.891 1.00 60.11 H new ATOM 0 HB2 ALA A 4 3.551 -1.751 -6.572 1.00 60.11 H new ATOM 0 HB3 ALA A 4 1.819 -2.109 -6.373 1.00 60.11 H new ATOM 67 N GLY A 5 -0.183 -0.387 -7.730 1.00 13.34 N ATOM 68 CA GLY A 5 -1.481 -0.440 -8.377 1.00 50.40 C ATOM 69 C GLY A 5 -1.777 0.808 -9.186 1.00 65.32 C ATOM 70 O GLY A 5 -2.223 0.722 -10.330 1.00 4.41 O ATOM 0 H GLY A 5 -0.213 -0.254 -6.719 1.00 13.34 H new ATOM 0 HA2 GLY A 5 -1.522 -1.311 -9.031 1.00 50.40 H new ATOM 0 HA3 GLY A 5 -2.255 -0.571 -7.621 1.00 50.40 H new ATOM 74 N ALA A 6 -1.529 1.970 -8.591 1.00 21.21 N ATOM 75 CA ALA A 6 -1.771 3.240 -9.264 1.00 20.20 C ATOM 76 C ALA A 6 -0.813 3.432 -10.435 1.00 2.04 C ATOM 77 O ALA A 6 -1.187 3.980 -11.471 1.00 64.54 O ATOM 78 CB ALA A 6 -1.642 4.392 -8.279 1.00 2.20 C ATOM 0 H ALA A 6 -1.161 2.058 -7.644 1.00 21.21 H new ATOM 0 HA ALA A 6 -2.787 3.226 -9.659 1.00 20.20 H new ATOM 0 HB1 ALA A 6 -1.825 5.334 -8.795 1.00 2.20 H new ATOM 0 HB2 ALA A 6 -2.371 4.269 -7.478 1.00 2.20 H new ATOM 0 HB3 ALA A 6 -0.637 4.399 -7.857 1.00 2.20 H new ATOM 84 N ALA A 7 0.424 2.979 -10.261 1.00 64.21 N ATOM 85 CA ALA A 7 1.436 3.100 -11.304 1.00 14.01 C ATOM 86 C ALA A 7 1.139 2.161 -12.468 1.00 54.44 C ATOM 87 O ALA A 7 1.295 2.531 -13.632 1.00 10.44 O ATOM 88 CB ALA A 7 2.818 2.817 -10.734 1.00 72.43 C ATOM 0 H ALA A 7 0.750 2.525 -9.408 1.00 64.21 H new ATOM 0 HA ALA A 7 1.413 4.122 -11.681 1.00 14.01 H new ATOM 0 HB1 ALA A 7 3.563 2.911 -11.524 1.00 72.43 H new ATOM 0 HB2 ALA A 7 3.038 3.532 -9.941 1.00 72.43 H new ATOM 0 HB3 ALA A 7 2.844 1.805 -10.329 1.00 72.43 H new ATOM 94 N ALA A 8 0.710 0.945 -12.147 1.00 61.05 N ATOM 95 CA ALA A 8 0.390 -0.046 -13.167 1.00 61.04 C ATOM 96 C ALA A 8 -0.818 0.385 -13.992 1.00 0.30 C ATOM 97 O ALA A 8 -0.798 0.319 -15.221 1.00 12.14 O ATOM 98 CB ALA A 8 0.136 -1.402 -12.525 1.00 2.42 C ATOM 0 H ALA A 8 0.576 0.622 -11.189 1.00 61.05 H new ATOM 0 HA ALA A 8 1.245 -0.128 -13.838 1.00 61.04 H new ATOM 0 HB1 ALA A 8 -0.102 -2.132 -13.299 1.00 2.42 H new ATOM 0 HB2 ALA A 8 1.028 -1.722 -11.986 1.00 2.42 H new ATOM 0 HB3 ALA A 8 -0.700 -1.325 -11.830 1.00 2.42 H new ATOM 104 N ALA A 9 -1.869 0.826 -13.308 1.00 4.22 N ATOM 105 CA ALA A 9 -3.085 1.269 -13.978 1.00 0.44 C ATOM 106 C ALA A 9 -2.854 2.577 -14.727 1.00 44.12 C ATOM 107 O ALA A 9 -3.395 2.786 -15.812 1.00 1.20 O ATOM 108 CB ALA A 9 -4.214 1.429 -12.970 1.00 60.02 C ATOM 0 H ALA A 9 -1.902 0.886 -12.290 1.00 4.22 H new ATOM 0 HA ALA A 9 -3.367 0.508 -14.706 1.00 0.44 H new ATOM 0 HB1 ALA A 9 -5.116 1.760 -13.484 1.00 60.02 H new ATOM 0 HB2 ALA A 9 -4.404 0.473 -12.482 1.00 60.02 H new ATOM 0 HB3 ALA A 9 -3.931 2.168 -12.221 1.00 60.02 H new ATOM 114 N GLY A 10 -2.046 3.455 -14.141 1.00 2.44 N ATOM 115 CA GLY A 10 -1.758 4.732 -14.767 1.00 51.34 C ATOM 116 C GLY A 10 -0.836 4.597 -15.963 1.00 74.41 C ATOM 117 O GLY A 10 -0.980 5.316 -16.951 1.00 13.21 O ATOM 0 H GLY A 10 -1.585 3.305 -13.243 1.00 2.44 H new ATOM 0 HA2 GLY A 10 -2.692 5.197 -15.083 1.00 51.34 H new ATOM 0 HA3 GLY A 10 -1.302 5.398 -14.034 1.00 51.34 H new ATOM 121 N ALA A 11 0.114 3.672 -15.873 1.00 45.54 N ATOM 122 CA ALA A 11 1.063 3.445 -16.956 1.00 61.14 C ATOM 123 C ALA A 11 0.379 2.807 -18.161 1.00 12.23 C ATOM 124 O ALA A 11 0.621 3.196 -19.303 1.00 42.13 O ATOM 125 CB ALA A 11 2.213 2.571 -16.476 1.00 54.33 C ATOM 0 H ALA A 11 0.247 3.068 -15.062 1.00 45.54 H new ATOM 0 HA ALA A 11 1.460 4.412 -17.266 1.00 61.14 H new ATOM 0 HB1 ALA A 11 2.914 2.410 -17.295 1.00 54.33 H new ATOM 0 HB2 ALA A 11 2.726 3.066 -15.651 1.00 54.33 H new ATOM 0 HB3 ALA A 11 1.824 1.611 -16.137 1.00 54.33 H new ATOM 131 N VAL A 12 -0.477 1.825 -17.898 1.00 32.33 N ATOM 132 CA VAL A 12 -1.197 1.133 -18.960 1.00 51.12 C ATOM 133 C VAL A 12 -2.163 2.074 -19.672 1.00 31.50 C ATOM 134 O VAL A 12 -2.121 2.215 -20.894 1.00 54.22 O ATOM 135 CB VAL A 12 -1.982 -0.074 -18.413 1.00 14.42 C ATOM 136 CG1 VAL A 12 -1.035 -1.206 -18.048 1.00 30.25 C ATOM 137 CG2 VAL A 12 -2.822 0.338 -17.213 1.00 74.21 C ATOM 0 H VAL A 12 -0.689 1.491 -16.958 1.00 32.33 H new ATOM 0 HA VAL A 12 -0.450 0.778 -19.670 1.00 51.12 H new ATOM 0 HB VAL A 12 -2.654 -0.433 -19.193 1.00 14.42 H new ATOM 0 HG11 VAL A 12 -1.608 -2.050 -17.663 1.00 30.25 H new ATOM 0 HG12 VAL A 12 -0.481 -1.517 -18.934 1.00 30.25 H new ATOM 0 HG13 VAL A 12 -0.336 -0.864 -17.285 1.00 30.25 H new ATOM 0 HG21 VAL A 12 -3.370 -0.526 -16.839 1.00 74.21 H new ATOM 0 HG22 VAL A 12 -2.171 0.723 -16.428 1.00 74.21 H new ATOM 0 HG23 VAL A 12 -3.527 1.114 -17.512 1.00 74.21 H new ATOM 147 N VAL A 13 -3.033 2.716 -18.899 1.00 31.42 N ATOM 148 CA VAL A 13 -4.009 3.645 -19.455 1.00 35.23 C ATOM 149 C VAL A 13 -3.321 4.815 -20.148 1.00 14.41 C ATOM 150 O VAL A 13 -3.755 5.265 -21.208 1.00 32.12 O ATOM 151 CB VAL A 13 -4.950 4.190 -18.364 1.00 34.43 C ATOM 152 CG1 VAL A 13 -5.983 5.128 -18.969 1.00 12.01 C ATOM 153 CG2 VAL A 13 -5.626 3.045 -17.624 1.00 14.22 C ATOM 0 H VAL A 13 -3.082 2.610 -17.886 1.00 31.42 H new ATOM 0 HA VAL A 13 -4.596 3.088 -20.185 1.00 35.23 H new ATOM 0 HB VAL A 13 -4.357 4.757 -17.646 1.00 34.43 H new ATOM 0 HG11 VAL A 13 -6.639 5.503 -18.183 1.00 12.01 H new ATOM 0 HG12 VAL A 13 -5.477 5.965 -19.449 1.00 12.01 H new ATOM 0 HG13 VAL A 13 -6.575 4.589 -19.709 1.00 12.01 H new ATOM 0 HG21 VAL A 13 -6.287 3.448 -16.857 1.00 14.22 H new ATOM 0 HG22 VAL A 13 -6.207 2.450 -18.328 1.00 14.22 H new ATOM 0 HG23 VAL A 13 -4.868 2.416 -17.156 1.00 14.22 H new ATOM 163 N GLY A 14 -2.244 5.305 -19.541 1.00 52.25 N ATOM 164 CA GLY A 14 -1.512 6.420 -20.115 1.00 34.51 C ATOM 165 C GLY A 14 -0.881 6.074 -21.449 1.00 33.41 C ATOM 166 O GLY A 14 -0.752 6.930 -22.323 1.00 21.40 O ATOM 0 H GLY A 14 -1.865 4.950 -18.663 1.00 52.25 H new ATOM 0 HA2 GLY A 14 -2.187 7.266 -20.244 1.00 34.51 H new ATOM 0 HA3 GLY A 14 -0.734 6.736 -19.420 1.00 34.51 H new ATOM 170 N GLY A 15 -0.485 4.814 -21.606 1.00 33.01 N ATOM 171 CA GLY A 15 0.133 4.380 -22.845 1.00 31.30 C ATOM 172 C GLY A 15 -0.857 4.302 -23.991 1.00 3.34 C ATOM 173 O GLY A 15 -0.611 4.842 -25.071 1.00 31.54 O ATOM 0 H GLY A 15 -0.581 4.087 -20.897 1.00 33.01 H new ATOM 0 HA2 GLY A 15 0.935 5.069 -23.108 1.00 31.30 H new ATOM 0 HA3 GLY A 15 0.590 3.402 -22.696 1.00 31.30 H new ATOM 177 N LEU A 16 -1.978 3.629 -23.757 1.00 42.13 N ATOM 178 CA LEU A 16 -3.008 3.481 -24.779 1.00 52.23 C ATOM 179 C LEU A 16 -3.734 4.802 -25.016 1.00 31.23 C ATOM 180 O LEU A 16 -4.023 5.168 -26.154 1.00 75.31 O ATOM 181 CB LEU A 16 -4.011 2.402 -24.368 1.00 62.42 C ATOM 182 CG LEU A 16 -4.662 2.578 -22.996 1.00 20.21 C ATOM 183 CD1 LEU A 16 -6.135 2.924 -23.145 1.00 34.33 C ATOM 184 CD2 LEU A 16 -4.490 1.319 -22.158 1.00 43.13 C ATOM 0 H LEU A 16 -2.197 3.177 -22.869 1.00 42.13 H new ATOM 0 HA LEU A 16 -2.523 3.182 -25.708 1.00 52.23 H new ATOM 0 HB2 LEU A 16 -4.799 2.362 -25.120 1.00 62.42 H new ATOM 0 HB3 LEU A 16 -3.504 1.437 -24.386 1.00 62.42 H new ATOM 0 HG LEU A 16 -4.166 3.402 -22.483 1.00 20.21 H new ATOM 0 HD11 LEU A 16 -6.582 3.045 -22.158 1.00 34.33 H new ATOM 0 HD12 LEU A 16 -6.236 3.853 -23.706 1.00 34.33 H new ATOM 0 HD13 LEU A 16 -6.645 2.122 -23.678 1.00 34.33 H new ATOM 0 HD21 LEU A 16 -4.960 1.463 -21.185 1.00 43.13 H new ATOM 0 HD22 LEU A 16 -4.959 0.477 -22.666 1.00 43.13 H new ATOM 0 HD23 LEU A 16 -3.428 1.115 -22.022 1.00 43.13 H new ATOM 196 N GLY A 17 -4.024 5.515 -23.931 1.00 61.43 N ATOM 197 CA GLY A 17 -4.711 6.788 -24.042 1.00 74.23 C ATOM 198 C GLY A 17 -3.850 7.858 -24.683 1.00 1.04 C ATOM 199 O GLY A 17 -4.331 8.651 -25.491 1.00 31.11 O ATOM 0 H GLY A 17 -3.795 5.233 -22.978 1.00 61.43 H new ATOM 0 HA2 GLY A 17 -5.620 6.657 -24.630 1.00 74.23 H new ATOM 0 HA3 GLY A 17 -5.018 7.119 -23.050 1.00 74.23 H new ATOM 203 N GLY A 18 -2.571 7.882 -24.319 1.00 50.32 N ATOM 204 CA GLY A 18 -1.661 8.869 -24.872 1.00 74.31 C ATOM 205 C GLY A 18 -1.410 8.660 -26.352 1.00 41.23 C ATOM 206 O GLY A 18 -1.189 9.619 -27.093 1.00 32.24 O ATOM 0 H GLY A 18 -2.149 7.236 -23.652 1.00 50.32 H new ATOM 0 HA2 GLY A 18 -2.071 9.866 -24.713 1.00 74.31 H new ATOM 0 HA3 GLY A 18 -0.713 8.825 -24.336 1.00 74.31 H new ATOM 210 N TYR A 19 -1.441 7.405 -26.785 1.00 33.42 N ATOM 211 CA TYR A 19 -1.211 7.073 -28.186 1.00 22.12 C ATOM 212 C TYR A 19 -2.387 7.514 -29.051 1.00 13.41 C ATOM 213 O TYR A 19 -2.231 8.323 -29.965 1.00 44.30 O ATOM 214 CB TYR A 19 -0.983 5.569 -28.345 1.00 22.34 C ATOM 215 CG TYR A 19 -0.784 5.135 -29.779 1.00 72.52 C ATOM 216 CD1 TYR A 19 -0.472 6.059 -30.769 1.00 35.52 C ATOM 217 CD2 TYR A 19 -0.908 3.800 -30.145 1.00 25.41 C ATOM 218 CE1 TYR A 19 -0.291 5.666 -32.081 1.00 10.22 C ATOM 219 CE2 TYR A 19 -0.726 3.398 -31.454 1.00 53.02 C ATOM 220 CZ TYR A 19 -0.419 4.335 -32.419 1.00 2.05 C ATOM 221 OH TYR A 19 -0.237 3.940 -33.724 1.00 54.01 O ATOM 0 H TYR A 19 -1.623 6.600 -26.186 1.00 33.42 H new ATOM 0 HA TYR A 19 -0.320 7.606 -28.517 1.00 22.12 H new ATOM 0 HB2 TYR A 19 -0.109 5.279 -27.762 1.00 22.34 H new ATOM 0 HB3 TYR A 19 -1.836 5.035 -27.928 1.00 22.34 H new ATOM 0 HD1 TYR A 19 -0.369 7.102 -30.508 1.00 35.52 H new ATOM 0 HD2 TYR A 19 -1.151 3.064 -29.393 1.00 25.41 H new ATOM 0 HE1 TYR A 19 -0.050 6.397 -32.838 1.00 10.22 H new ATOM 0 HE2 TYR A 19 -0.823 2.356 -31.721 1.00 53.02 H new ATOM 0 HH TYR A 19 -0.361 2.970 -33.793 1.00 54.01 H new ATOM 231 N MET A 20 -3.566 6.977 -28.754 1.00 60.12 N ATOM 232 CA MET A 20 -4.770 7.316 -29.503 1.00 54.31 C ATOM 233 C MET A 20 -4.960 8.828 -29.572 1.00 1.32 C ATOM 234 O MET A 20 -4.979 9.413 -30.656 1.00 1.13 O ATOM 235 CB MET A 20 -5.997 6.666 -28.860 1.00 63.52 C ATOM 236 CG MET A 20 -6.042 6.816 -27.348 1.00 53.33 C ATOM 237 SD MET A 20 -7.109 5.595 -26.560 1.00 73.03 S ATOM 238 CE MET A 20 -6.459 4.078 -27.256 1.00 2.11 C ATOM 0 H MET A 20 -3.713 6.306 -28.000 1.00 60.12 H new ATOM 0 HA MET A 20 -4.655 6.935 -30.518 1.00 54.31 H new ATOM 0 HB2 MET A 20 -6.898 7.107 -29.288 1.00 63.52 H new ATOM 0 HB3 MET A 20 -6.010 5.606 -29.112 1.00 63.52 H new ATOM 0 HG2 MET A 20 -5.033 6.723 -26.947 1.00 53.33 H new ATOM 0 HG3 MET A 20 -6.394 7.817 -27.096 1.00 53.33 H new ATOM 0 HE1 MET A 20 -6.364 3.329 -26.470 1.00 2.11 H new ATOM 0 HE2 MET A 20 -7.137 3.711 -28.027 1.00 2.11 H new ATOM 0 HE3 MET A 20 -5.480 4.269 -27.695 1.00 2.11 H new ATOM 248 N LEU A 21 -5.100 9.456 -28.409 1.00 72.24 N ATOM 249 CA LEU A 21 -5.289 10.901 -28.338 1.00 24.43 C ATOM 250 C LEU A 21 -4.085 11.636 -28.919 1.00 12.23 C ATOM 251 O LEU A 21 -4.203 12.767 -29.388 1.00 13.44 O ATOM 252 CB LEU A 21 -5.514 11.334 -26.888 1.00 55.02 C ATOM 253 CG LEU A 21 -6.815 12.088 -26.608 1.00 2.00 C ATOM 254 CD1 LEU A 21 -6.926 13.312 -27.504 1.00 2.13 C ATOM 255 CD2 LEU A 21 -8.015 11.172 -26.802 1.00 3.40 C ATOM 0 H LEU A 21 -5.086 8.987 -27.503 1.00 72.24 H new ATOM 0 HA LEU A 21 -6.168 11.158 -28.929 1.00 24.43 H new ATOM 0 HB2 LEU A 21 -5.489 10.446 -26.256 1.00 55.02 H new ATOM 0 HB3 LEU A 21 -4.679 11.965 -26.584 1.00 55.02 H new ATOM 0 HG LEU A 21 -6.803 12.422 -25.571 1.00 2.00 H new ATOM 0 HD11 LEU A 21 -7.858 13.836 -27.291 1.00 2.13 H new ATOM 0 HD12 LEU A 21 -6.084 13.978 -27.316 1.00 2.13 H new ATOM 0 HD13 LEU A 21 -6.916 13.000 -28.548 1.00 2.13 H new ATOM 0 HD21 LEU A 21 -8.932 11.725 -26.598 1.00 3.40 H new ATOM 0 HD22 LEU A 21 -8.032 10.807 -27.829 1.00 3.40 H new ATOM 0 HD23 LEU A 21 -7.942 10.327 -26.118 1.00 3.40 H new ATOM 267 N GLY A 22 -2.927 10.984 -28.886 1.00 41.00 N ATOM 268 CA GLY A 22 -1.719 11.591 -29.414 1.00 60.43 C ATOM 269 C GLY A 22 -1.715 11.650 -30.929 1.00 2.41 C ATOM 270 O GLY A 22 -1.514 12.714 -31.514 1.00 41.43 O ATOM 0 H GLY A 22 -2.804 10.047 -28.503 1.00 41.00 H new ATOM 0 HA2 GLY A 22 -1.618 12.600 -29.014 1.00 60.43 H new ATOM 0 HA3 GLY A 22 -0.852 11.025 -29.073 1.00 60.43 H new ATOM 274 N SER A 23 -1.936 10.505 -31.565 1.00 65.44 N ATOM 275 CA SER A 23 -1.951 10.430 -33.022 1.00 20.24 C ATOM 276 C SER A 23 -3.233 11.036 -33.583 1.00 53.42 C ATOM 277 O SER A 23 -3.252 11.551 -34.701 1.00 22.11 O ATOM 278 CB SER A 23 -1.817 8.976 -33.480 1.00 55.32 C ATOM 279 OG SER A 23 -2.826 8.643 -34.418 1.00 61.13 O ATOM 0 H SER A 23 -2.107 9.616 -31.095 1.00 65.44 H new ATOM 0 HA SER A 23 -1.104 11.002 -33.400 1.00 20.24 H new ATOM 0 HB2 SER A 23 -0.835 8.821 -33.927 1.00 55.32 H new ATOM 0 HB3 SER A 23 -1.884 8.312 -32.618 1.00 55.32 H new ATOM 0 HG SER A 23 -2.718 7.710 -34.697 1.00 61.13 H new ATOM 285 N ALA A 24 -4.304 10.972 -32.799 1.00 30.43 N ATOM 286 CA ALA A 24 -5.590 11.516 -33.215 1.00 74.44 C ATOM 287 C ALA A 24 -5.524 13.032 -33.363 1.00 25.13 C ATOM 288 O ALA A 24 -6.026 13.593 -34.336 1.00 44.01 O ATOM 289 CB ALA A 24 -6.675 11.127 -32.221 1.00 43.31 C ATOM 0 H ALA A 24 -4.306 10.548 -31.871 1.00 30.43 H new ATOM 0 HA ALA A 24 -5.837 11.093 -34.189 1.00 74.44 H new ATOM 0 HB1 ALA A 24 -7.630 11.540 -32.545 1.00 43.31 H new ATOM 0 HB2 ALA A 24 -6.749 10.041 -32.169 1.00 43.31 H new ATOM 0 HB3 ALA A 24 -6.424 11.521 -31.236 1.00 43.31 H new ATOM 295 N MET A 25 -4.901 13.689 -32.390 1.00 1.42 N ATOM 296 CA MET A 25 -4.768 15.141 -32.412 1.00 55.55 C ATOM 297 C MET A 25 -3.642 15.570 -33.347 1.00 42.12 C ATOM 298 O MET A 25 -3.660 16.674 -33.891 1.00 1.42 O ATOM 299 CB MET A 25 -4.507 15.673 -31.002 1.00 42.20 C ATOM 300 CG MET A 25 -5.643 16.519 -30.451 1.00 52.20 C ATOM 301 SD MET A 25 -5.059 17.899 -29.448 1.00 23.10 S ATOM 302 CE MET A 25 -5.580 17.376 -27.816 1.00 74.02 C ATOM 0 H MET A 25 -4.481 13.239 -31.577 1.00 1.42 H new ATOM 0 HA MET A 25 -5.703 15.560 -32.783 1.00 55.55 H new ATOM 0 HB2 MET A 25 -4.334 14.831 -30.331 1.00 42.20 H new ATOM 0 HB3 MET A 25 -3.593 16.267 -31.010 1.00 42.20 H new ATOM 0 HG2 MET A 25 -6.239 16.903 -31.279 1.00 52.20 H new ATOM 0 HG3 MET A 25 -6.300 15.891 -29.850 1.00 52.20 H new ATOM 0 HE1 MET A 25 -5.289 18.128 -27.083 1.00 74.02 H new ATOM 0 HE2 MET A 25 -6.663 17.254 -27.801 1.00 74.02 H new ATOM 0 HE3 MET A 25 -5.105 16.426 -27.569 1.00 74.02 H new ATOM 312 N SER A 26 -2.663 14.690 -33.529 1.00 63.22 N ATOM 313 CA SER A 26 -1.526 14.979 -34.395 1.00 43.32 C ATOM 314 C SER A 26 -1.936 14.932 -35.864 1.00 4.30 C ATOM 315 O SER A 26 -1.396 15.664 -36.694 1.00 63.31 O ATOM 316 CB SER A 26 -0.394 13.982 -34.137 1.00 54.15 C ATOM 317 OG SER A 26 0.408 13.811 -35.293 1.00 52.11 O ATOM 0 H SER A 26 -2.634 13.771 -33.088 1.00 63.22 H new ATOM 0 HA SER A 26 -1.173 15.985 -34.166 1.00 43.32 H new ATOM 0 HB2 SER A 26 0.224 14.334 -33.311 1.00 54.15 H new ATOM 0 HB3 SER A 26 -0.812 13.022 -33.836 1.00 54.15 H new ATOM 0 HG SER A 26 1.125 13.171 -35.102 1.00 52.11 H new ATOM 323 N ARG A 27 -2.894 14.066 -36.177 1.00 10.42 N ATOM 324 CA ARG A 27 -3.376 13.922 -37.545 1.00 73.00 C ATOM 325 C ARG A 27 -4.893 13.752 -37.572 1.00 5.31 C ATOM 326 O ARG A 27 -5.461 13.322 -38.576 1.00 21.15 O ATOM 327 CB ARG A 27 -2.706 12.724 -38.221 1.00 13.22 C ATOM 328 CG ARG A 27 -3.197 11.381 -37.706 1.00 13.12 C ATOM 329 CD ARG A 27 -2.051 10.536 -37.172 1.00 40.23 C ATOM 330 NE ARG A 27 -1.347 9.832 -38.240 1.00 60.35 N ATOM 331 CZ ARG A 27 -0.172 9.235 -38.077 1.00 25.00 C ATOM 332 NH1 ARG A 27 0.428 9.257 -36.895 1.00 1.13 N ATOM 333 NH2 ARG A 27 0.406 8.614 -39.097 1.00 62.13 N ATOM 0 H ARG A 27 -3.352 13.454 -35.502 1.00 10.42 H new ATOM 0 HA ARG A 27 -3.119 14.829 -38.091 1.00 73.00 H new ATOM 0 HB2 ARG A 27 -2.883 12.778 -39.295 1.00 13.22 H new ATOM 0 HB3 ARG A 27 -1.628 12.789 -38.071 1.00 13.22 H new ATOM 0 HG2 ARG A 27 -3.932 11.539 -36.917 1.00 13.12 H new ATOM 0 HG3 ARG A 27 -3.702 10.845 -38.509 1.00 13.12 H new ATOM 0 HD2 ARG A 27 -1.350 11.174 -36.635 1.00 40.23 H new ATOM 0 HD3 ARG A 27 -2.438 9.813 -36.454 1.00 40.23 H new ATOM 0 HE ARG A 27 -1.782 9.797 -39.162 1.00 60.35 H new ATOM 0 HH11 ARG A 27 -0.013 9.733 -36.108 1.00 1.13 H new ATOM 0 HH12 ARG A 27 1.330 8.798 -36.773 1.00 1.13 H new ATOM 0 HH21 ARG A 27 -0.052 8.595 -40.008 1.00 62.13 H new ATOM 0 HH22 ARG A 27 1.309 8.156 -38.970 1.00 62.13 H new TER 347 ARG A 27