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+ -166:sc= -0.0262 (180deg=-0.253) 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=-0.0018) USER MOD Single : A 3 MET CE :methyl -129:sc= -4.17! (180deg=-9.42!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 135:sc= -1.83 (180deg=-4.91!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 170:sc= 0 (180deg=-0.141) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.715 1.640 -0.759 1.00 71.34 N ATOM 2 CA LYS A 1 2.515 0.288 -1.269 1.00 53.54 C ATOM 3 C LYS A 1 1.558 0.291 -2.457 1.00 53.52 C ATOM 4 O LYS A 1 1.673 -0.536 -3.362 1.00 34.11 O ATOM 5 CB LYS A 1 1.971 -0.620 -0.165 1.00 35.32 C ATOM 6 CG LYS A 1 2.250 -2.095 -0.397 1.00 44.14 C ATOM 7 CD LYS A 1 1.336 -2.975 0.439 1.00 43.32 C ATOM 8 CE LYS A 1 -0.075 -3.009 -0.127 1.00 61.35 C ATOM 9 NZ LYS A 1 -1.065 -2.419 0.815 1.00 34.42 N ATOM 0 H1 LYS A 1 3.535 1.652 -0.119 1.00 71.34 H new ATOM 0 H2 LYS A 1 2.886 2.289 -1.553 1.00 71.34 H new ATOM 0 H3 LYS A 1 1.867 1.944 -0.240 1.00 71.34 H new ATOM 0 HA LYS A 1 3.480 -0.094 -1.603 1.00 53.54 H new ATOM 0 HB2 LYS A 1 2.409 -0.322 0.788 1.00 35.32 H new ATOM 0 HB3 LYS A 1 0.894 -0.471 -0.082 1.00 35.32 H new ATOM 0 HG2 LYS A 1 2.116 -2.330 -1.453 1.00 44.14 H new ATOM 0 HG3 LYS A 1 3.290 -2.312 -0.152 1.00 44.14 H new ATOM 0 HD2 LYS A 1 1.739 -3.987 0.477 1.00 43.32 H new ATOM 0 HD3 LYS A 1 1.309 -2.604 1.464 1.00 43.32 H new ATOM 0 HE2 LYS A 1 -0.101 -2.463 -1.070 1.00 61.35 H new ATOM 0 HE3 LYS A 1 -0.353 -4.040 -0.347 1.00 61.35 H new ATOM 0 HZ1 LYS A 1 -2.014 -2.461 0.392 1.00 34.42 H new ATOM 0 HZ2 LYS A 1 -1.059 -2.955 1.706 1.00 34.42 H new ATOM 0 HZ3 LYS A 1 -0.815 -1.428 1.006 1.00 34.42 H new ATOM 23 N HIS A 2 0.614 1.228 -2.449 1.00 63.11 N ATOM 24 CA HIS A 2 -0.361 1.340 -3.527 1.00 74.55 C ATOM 25 C HIS A 2 0.280 1.924 -4.782 1.00 41.23 C ATOM 26 O HIS A 2 -0.383 2.107 -5.802 1.00 55.14 O ATOM 27 CB HIS A 2 -1.539 2.210 -3.090 1.00 14.43 C ATOM 28 CG HIS A 2 -2.756 1.425 -2.707 1.00 24.51 C ATOM 29 ND1 HIS A 2 -3.912 1.415 -3.457 1.00 73.44 N ATOM 30 CD2 HIS A 2 -2.990 0.617 -1.646 1.00 13.41 C ATOM 31 CE1 HIS A 2 -4.807 0.637 -2.874 1.00 25.22 C ATOM 32 NE2 HIS A 2 -4.272 0.141 -1.773 1.00 22.53 N ATOM 0 H HIS A 2 0.504 1.920 -1.708 1.00 63.11 H new ATOM 0 HA HIS A 2 -0.725 0.339 -3.759 1.00 74.55 H new ATOM 0 HB2 HIS A 2 -1.232 2.824 -2.243 1.00 14.43 H new ATOM 0 HB3 HIS A 2 -1.797 2.891 -3.901 1.00 14.43 H new ATOM 0 HD2 HIS A 2 -2.298 0.389 -0.849 1.00 13.41 H new ATOM 0 HE1 HIS A 2 -5.805 0.440 -3.236 1.00 25.22 H new ATOM 0 HE2 HIS A 2 -4.736 -0.493 -1.122 1.00 22.53 H new ATOM 40 N MET A 3 1.574 2.216 -4.698 1.00 70.15 N ATOM 41 CA MET A 3 2.305 2.780 -5.828 1.00 35.53 C ATOM 42 C MET A 3 2.374 1.784 -6.982 1.00 15.52 C ATOM 43 O MET A 3 2.459 2.175 -8.146 1.00 22.23 O ATOM 44 CB MET A 3 3.718 3.181 -5.400 1.00 35.54 C ATOM 45 CG MET A 3 4.447 2.097 -4.622 1.00 44.23 C ATOM 46 SD MET A 3 5.828 1.392 -5.543 1.00 3.50 S ATOM 47 CE MET A 3 5.201 -0.249 -5.891 1.00 52.42 C ATOM 0 H MET A 3 2.138 2.072 -3.860 1.00 70.15 H new ATOM 0 HA MET A 3 1.771 3.667 -6.168 1.00 35.53 H new ATOM 0 HB2 MET A 3 4.299 3.434 -6.287 1.00 35.54 H new ATOM 0 HB3 MET A 3 3.662 4.081 -4.788 1.00 35.54 H new ATOM 0 HG2 MET A 3 4.815 2.513 -3.684 1.00 44.23 H new ATOM 0 HG3 MET A 3 3.744 1.304 -4.365 1.00 44.23 H new ATOM 0 HE1 MET A 3 5.940 -0.992 -5.592 1.00 52.42 H new ATOM 0 HE2 MET A 3 4.278 -0.411 -5.335 1.00 52.42 H new ATOM 0 HE3 MET A 3 5.003 -0.344 -6.959 1.00 52.42 H new ATOM 57 N ALA A 4 2.336 0.498 -6.651 1.00 20.20 N ATOM 58 CA ALA A 4 2.393 -0.552 -7.660 1.00 74.42 C ATOM 59 C ALA A 4 1.100 -0.608 -8.467 1.00 61.15 C ATOM 60 O ALA A 4 1.123 -0.807 -9.681 1.00 71.52 O ATOM 61 CB ALA A 4 2.667 -1.898 -7.006 1.00 62.53 C ATOM 0 H ALA A 4 2.266 0.158 -5.692 1.00 20.20 H new ATOM 0 HA ALA A 4 3.209 -0.320 -8.345 1.00 74.42 H new ATOM 0 HB1 ALA A 4 2.707 -2.673 -7.771 1.00 62.53 H new ATOM 0 HB2 ALA A 4 3.620 -1.859 -6.479 1.00 62.53 H new ATOM 0 HB3 ALA A 4 1.870 -2.128 -6.298 1.00 62.53 H new ATOM 67 N GLY A 5 -0.027 -0.431 -7.785 1.00 31.24 N ATOM 68 CA GLY A 5 -1.314 -0.466 -8.455 1.00 2.00 C ATOM 69 C GLY A 5 -1.562 0.769 -9.297 1.00 52.44 C ATOM 70 O GLY A 5 -2.000 0.670 -10.443 1.00 35.10 O ATOM 0 H GLY A 5 -0.072 -0.264 -6.780 1.00 31.24 H new ATOM 0 HA2 GLY A 5 -1.366 -1.351 -9.089 1.00 2.00 H new ATOM 0 HA3 GLY A 5 -2.105 -0.560 -7.711 1.00 2.00 H new ATOM 74 N ALA A 6 -1.283 1.938 -8.728 1.00 70.45 N ATOM 75 CA ALA A 6 -1.479 3.197 -9.435 1.00 4.50 C ATOM 76 C ALA A 6 -0.515 3.323 -10.611 1.00 34.15 C ATOM 77 O ALA A 6 -0.870 3.855 -11.662 1.00 11.54 O ATOM 78 CB ALA A 6 -1.305 4.370 -8.481 1.00 34.01 C ATOM 0 H ALA A 6 -0.921 2.038 -7.780 1.00 70.45 H new ATOM 0 HA ALA A 6 -2.495 3.209 -9.829 1.00 4.50 H new ATOM 0 HB1 ALA A 6 -1.454 5.304 -9.022 1.00 34.01 H new ATOM 0 HB2 ALA A 6 -2.036 4.296 -7.676 1.00 34.01 H new ATOM 0 HB3 ALA A 6 -0.300 4.351 -8.060 1.00 34.01 H new ATOM 84 N ALA A 7 0.705 2.830 -10.425 1.00 74.51 N ATOM 85 CA ALA A 7 1.718 2.885 -11.471 1.00 43.51 C ATOM 86 C ALA A 7 1.388 1.925 -12.608 1.00 73.40 C ATOM 87 O ALA A 7 1.554 2.256 -13.781 1.00 71.14 O ATOM 88 CB ALA A 7 3.090 2.571 -10.894 1.00 24.24 C ATOM 0 H ALA A 7 1.015 2.388 -9.560 1.00 74.51 H new ATOM 0 HA ALA A 7 1.729 3.896 -11.877 1.00 43.51 H new ATOM 0 HB1 ALA A 7 3.837 2.616 -11.687 1.00 24.24 H new ATOM 0 HB2 ALA A 7 3.336 3.300 -10.122 1.00 24.24 H new ATOM 0 HB3 ALA A 7 3.082 1.572 -10.459 1.00 24.24 H new ATOM 94 N ALA A 8 0.919 0.733 -12.252 1.00 64.20 N ATOM 95 CA ALA A 8 0.564 -0.276 -13.243 1.00 4.41 C ATOM 96 C ALA A 8 -0.628 0.174 -14.081 1.00 3.01 C ATOM 97 O ALA A 8 -0.610 0.073 -15.307 1.00 62.31 O ATOM 98 CB ALA A 8 0.263 -1.602 -12.561 1.00 54.03 C ATOM 0 H ALA A 8 0.776 0.443 -11.285 1.00 64.20 H new ATOM 0 HA ALA A 8 1.415 -0.409 -13.911 1.00 4.41 H new ATOM 0 HB1 ALA A 8 -0.001 -2.346 -13.313 1.00 54.03 H new ATOM 0 HB2 ALA A 8 1.143 -1.937 -12.012 1.00 54.03 H new ATOM 0 HB3 ALA A 8 -0.570 -1.475 -11.869 1.00 54.03 H new ATOM 104 N ALA A 9 -1.663 0.670 -13.411 1.00 5.32 N ATOM 105 CA ALA A 9 -2.863 1.137 -14.094 1.00 64.53 C ATOM 106 C ALA A 9 -2.584 2.409 -14.887 1.00 4.23 C ATOM 107 O ALA A 9 -3.119 2.603 -15.977 1.00 54.21 O ATOM 108 CB ALA A 9 -3.983 1.371 -13.092 1.00 52.33 C ATOM 0 H ALA A 9 -1.694 0.759 -12.395 1.00 5.32 H new ATOM 0 HA ALA A 9 -3.175 0.364 -14.797 1.00 64.53 H new ATOM 0 HB1 ALA A 9 -4.873 1.720 -13.616 1.00 52.33 H new ATOM 0 HB2 ALA A 9 -4.209 0.439 -12.574 1.00 52.33 H new ATOM 0 HB3 ALA A 9 -3.671 2.123 -12.367 1.00 52.33 H new ATOM 114 N GLY A 10 -1.741 3.275 -14.330 1.00 75.24 N ATOM 115 CA GLY A 10 -1.407 4.519 -14.999 1.00 70.30 C ATOM 116 C GLY A 10 -0.490 4.309 -16.188 1.00 13.51 C ATOM 117 O GLY A 10 -0.608 5.000 -17.200 1.00 30.40 O ATOM 0 H GLY A 10 -1.284 3.137 -13.428 1.00 75.24 H new ATOM 0 HA2 GLY A 10 -2.323 5.006 -15.332 1.00 70.30 H new ATOM 0 HA3 GLY A 10 -0.928 5.193 -14.289 1.00 70.30 H new ATOM 121 N ALA A 11 0.427 3.356 -16.065 1.00 71.43 N ATOM 122 CA ALA A 11 1.367 3.058 -17.138 1.00 63.54 C ATOM 123 C ALA A 11 0.661 2.406 -18.322 1.00 73.31 C ATOM 124 O ALA A 11 0.914 2.751 -19.476 1.00 63.03 O ATOM 125 CB ALA A 11 2.484 2.159 -16.627 1.00 74.34 C ATOM 0 H ALA A 11 0.539 2.777 -15.233 1.00 71.43 H new ATOM 0 HA ALA A 11 1.799 3.998 -17.480 1.00 63.54 H new ATOM 0 HB1 ALA A 11 3.179 1.945 -17.439 1.00 74.34 H new ATOM 0 HB2 ALA A 11 3.015 2.662 -15.819 1.00 74.34 H new ATOM 0 HB3 ALA A 11 2.059 1.226 -16.257 1.00 74.34 H new ATOM 131 N VAL A 12 -0.227 1.460 -18.029 1.00 4.55 N ATOM 132 CA VAL A 12 -0.970 0.760 -19.069 1.00 13.31 C ATOM 133 C VAL A 12 -1.906 1.709 -19.809 1.00 12.52 C ATOM 134 O VAL A 12 -1.862 1.812 -21.035 1.00 5.42 O ATOM 135 CB VAL A 12 -1.794 -0.403 -18.484 1.00 43.33 C ATOM 136 CG1 VAL A 12 -0.885 -1.559 -18.098 1.00 64.51 C ATOM 137 CG2 VAL A 12 -2.607 0.069 -17.288 1.00 50.25 C ATOM 0 H VAL A 12 -0.449 1.161 -17.079 1.00 4.55 H new ATOM 0 HA VAL A 12 -0.235 0.360 -19.768 1.00 13.31 H new ATOM 0 HB VAL A 12 -2.486 -0.756 -19.248 1.00 43.33 H new ATOM 0 HG11 VAL A 12 -1.484 -2.371 -17.687 1.00 64.51 H new ATOM 0 HG12 VAL A 12 -0.351 -1.912 -18.980 1.00 64.51 H new ATOM 0 HG13 VAL A 12 -0.167 -1.223 -17.350 1.00 64.51 H new ATOM 0 HG21 VAL A 12 -3.183 -0.765 -16.887 1.00 50.25 H new ATOM 0 HG22 VAL A 12 -1.935 0.449 -16.518 1.00 50.25 H new ATOM 0 HG23 VAL A 12 -3.286 0.862 -17.600 1.00 50.25 H new ATOM 147 N VAL A 13 -2.754 2.403 -19.055 1.00 70.34 N ATOM 148 CA VAL A 13 -3.700 3.346 -19.639 1.00 75.31 C ATOM 149 C VAL A 13 -2.976 4.469 -20.372 1.00 2.23 C ATOM 150 O VAL A 13 -3.398 4.898 -21.445 1.00 2.44 O ATOM 151 CB VAL A 13 -4.619 3.957 -18.564 1.00 41.03 C ATOM 152 CG1 VAL A 13 -5.609 4.924 -19.195 1.00 73.22 C ATOM 153 CG2 VAL A 13 -5.345 2.861 -17.798 1.00 42.45 C ATOM 0 H VAL A 13 -2.805 2.329 -18.039 1.00 70.34 H new ATOM 0 HA VAL A 13 -4.307 2.786 -20.350 1.00 75.31 H new ATOM 0 HB VAL A 13 -4.003 4.514 -17.858 1.00 41.03 H new ATOM 0 HG11 VAL A 13 -6.250 5.346 -18.421 1.00 73.22 H new ATOM 0 HG12 VAL A 13 -5.066 5.727 -19.694 1.00 73.22 H new ATOM 0 HG13 VAL A 13 -6.222 4.393 -19.924 1.00 73.22 H new ATOM 0 HG21 VAL A 13 -5.990 3.311 -17.043 1.00 42.45 H new ATOM 0 HG22 VAL A 13 -5.950 2.274 -18.489 1.00 42.45 H new ATOM 0 HG23 VAL A 13 -4.616 2.212 -17.313 1.00 42.45 H new ATOM 163 N GLY A 14 -1.881 4.942 -19.784 1.00 64.21 N ATOM 164 CA GLY A 14 -1.114 6.012 -20.395 1.00 63.42 C ATOM 165 C GLY A 14 -0.499 5.601 -21.718 1.00 45.24 C ATOM 166 O GLY A 14 -0.344 6.423 -22.621 1.00 34.02 O ATOM 0 H GLY A 14 -1.512 4.603 -18.896 1.00 64.21 H new ATOM 0 HA2 GLY A 14 -1.761 6.875 -20.551 1.00 63.42 H new ATOM 0 HA3 GLY A 14 -0.324 6.325 -19.712 1.00 63.42 H new ATOM 170 N GLY A 15 -0.144 4.325 -21.834 1.00 60.21 N ATOM 171 CA GLY A 15 0.456 3.830 -23.059 1.00 73.33 C ATOM 172 C GLY A 15 -0.539 3.747 -24.200 1.00 35.13 C ATOM 173 O GLY A 15 -0.280 4.242 -25.297 1.00 61.34 O ATOM 0 H GLY A 15 -0.261 3.625 -21.101 1.00 60.21 H new ATOM 0 HA2 GLY A 15 1.280 4.483 -23.346 1.00 73.33 H new ATOM 0 HA3 GLY A 15 0.881 2.842 -22.879 1.00 73.33 H new ATOM 177 N LEU A 16 -1.681 3.119 -23.942 1.00 33.22 N ATOM 178 CA LEU A 16 -2.719 2.971 -24.956 1.00 52.11 C ATOM 179 C LEU A 16 -3.402 4.306 -25.235 1.00 13.12 C ATOM 180 O LEU A 16 -3.683 4.643 -26.384 1.00 52.31 O ATOM 181 CB LEU A 16 -3.755 1.939 -24.507 1.00 53.03 C ATOM 182 CG LEU A 16 -4.395 2.181 -23.140 1.00 10.23 C ATOM 183 CD1 LEU A 16 -5.857 2.569 -23.296 1.00 33.14 C ATOM 184 CD2 LEU A 16 -4.260 0.946 -22.261 1.00 45.03 C ATOM 0 H LEU A 16 -1.912 2.704 -23.039 1.00 33.22 H new ATOM 0 HA LEU A 16 -2.247 2.626 -25.876 1.00 52.11 H new ATOM 0 HB2 LEU A 16 -4.547 1.900 -25.255 1.00 53.03 H new ATOM 0 HB3 LEU A 16 -3.280 0.958 -24.495 1.00 53.03 H new ATOM 0 HG LEU A 16 -3.871 3.005 -22.656 1.00 10.23 H new ATOM 0 HD11 LEU A 16 -6.296 2.737 -22.312 1.00 33.14 H new ATOM 0 HD12 LEU A 16 -5.930 3.482 -23.887 1.00 33.14 H new ATOM 0 HD13 LEU A 16 -6.395 1.766 -23.801 1.00 33.14 H new ATOM 0 HD21 LEU A 16 -4.721 1.137 -21.292 1.00 45.03 H new ATOM 0 HD22 LEU A 16 -4.757 0.103 -22.740 1.00 45.03 H new ATOM 0 HD23 LEU A 16 -3.205 0.713 -22.121 1.00 45.03 H new ATOM 196 N GLY A 17 -3.665 5.064 -24.174 1.00 60.31 N ATOM 197 CA GLY A 17 -4.311 6.354 -24.326 1.00 1.31 C ATOM 198 C GLY A 17 -3.417 7.374 -25.003 1.00 61.14 C ATOM 199 O GLY A 17 -3.875 8.155 -25.836 1.00 64.04 O ATOM 0 H GLY A 17 -3.442 4.807 -23.212 1.00 60.31 H new ATOM 0 HA2 GLY A 17 -5.225 6.233 -24.908 1.00 1.31 H new ATOM 0 HA3 GLY A 17 -4.605 6.727 -23.345 1.00 1.31 H new ATOM 203 N GLY A 18 -2.137 7.368 -24.644 1.00 43.10 N ATOM 204 CA GLY A 18 -1.197 8.305 -25.231 1.00 51.24 C ATOM 205 C GLY A 18 -0.958 8.040 -26.704 1.00 63.45 C ATOM 206 O GLY A 18 -0.709 8.966 -27.477 1.00 24.41 O ATOM 0 H GLY A 18 -1.734 6.731 -23.957 1.00 43.10 H new ATOM 0 HA2 GLY A 18 -1.573 9.320 -25.104 1.00 51.24 H new ATOM 0 HA3 GLY A 18 -0.249 8.247 -24.696 1.00 51.24 H new ATOM 210 N TYR A 19 -1.031 6.772 -27.095 1.00 14.21 N ATOM 211 CA TYR A 19 -0.817 6.387 -28.485 1.00 24.23 C ATOM 212 C TYR A 19 -1.981 6.837 -29.361 1.00 52.42 C ATOM 213 O TYR A 19 -1.802 7.610 -30.302 1.00 65.11 O ATOM 214 CB TYR A 19 -0.638 4.872 -28.594 1.00 20.40 C ATOM 215 CG TYR A 19 -0.458 4.384 -30.014 1.00 30.12 C ATOM 216 CD1 TYR A 19 -0.120 5.265 -31.034 1.00 22.21 C ATOM 217 CD2 TYR A 19 -0.627 3.043 -30.336 1.00 11.04 C ATOM 218 CE1 TYR A 19 0.045 4.824 -32.333 1.00 1.12 C ATOM 219 CE2 TYR A 19 -0.463 2.593 -31.631 1.00 42.23 C ATOM 220 CZ TYR A 19 -0.127 3.487 -32.626 1.00 50.43 C ATOM 221 OH TYR A 19 0.036 3.043 -33.919 1.00 1.44 O ATOM 0 H TYR A 19 -1.237 5.994 -26.469 1.00 14.21 H new ATOM 0 HA TYR A 19 0.089 6.880 -28.836 1.00 24.23 H new ATOM 0 HB2 TYR A 19 0.228 4.574 -28.004 1.00 20.40 H new ATOM 0 HB3 TYR A 19 -1.507 4.380 -28.157 1.00 20.40 H new ATOM 0 HD1 TYR A 19 0.016 6.312 -30.808 1.00 22.21 H new ATOM 0 HD2 TYR A 19 -0.891 2.340 -29.560 1.00 11.04 H new ATOM 0 HE1 TYR A 19 0.307 5.522 -33.114 1.00 1.12 H new ATOM 0 HE2 TYR A 19 -0.597 1.547 -31.863 1.00 42.23 H new ATOM 0 HH TYR A 19 -0.120 2.076 -33.955 1.00 1.44 H new ATOM 231 N MET A 20 -3.176 6.349 -29.044 1.00 24.32 N ATOM 232 CA MET A 20 -4.371 6.702 -29.801 1.00 11.04 C ATOM 233 C MET A 20 -4.512 8.216 -29.919 1.00 1.32 C ATOM 234 O MET A 20 -4.516 8.765 -31.021 1.00 44.44 O ATOM 235 CB MET A 20 -5.616 6.113 -29.134 1.00 25.13 C ATOM 236 CG MET A 20 -5.651 6.315 -27.628 1.00 14.54 C ATOM 237 SD MET A 20 -6.754 5.155 -26.797 1.00 4.43 S ATOM 238 CE MET A 20 -6.156 3.597 -27.445 1.00 63.42 C ATOM 0 H MET A 20 -3.342 5.708 -28.268 1.00 24.32 H new ATOM 0 HA MET A 20 -4.272 6.284 -30.803 1.00 11.04 H new ATOM 0 HB2 MET A 20 -6.504 6.568 -29.574 1.00 25.13 H new ATOM 0 HB3 MET A 20 -5.664 5.046 -29.351 1.00 25.13 H new ATOM 0 HG2 MET A 20 -4.644 6.203 -27.227 1.00 14.54 H new ATOM 0 HG3 MET A 20 -5.970 7.334 -27.409 1.00 14.54 H new ATOM 0 HE1 MET A 20 -6.065 2.876 -26.633 1.00 63.42 H new ATOM 0 HE2 MET A 20 -6.858 3.219 -28.189 1.00 63.42 H new ATOM 0 HE3 MET A 20 -5.181 3.746 -27.909 1.00 63.42 H new ATOM 248 N LEU A 21 -4.628 8.886 -28.777 1.00 60.05 N ATOM 249 CA LEU A 21 -4.769 10.338 -28.753 1.00 74.32 C ATOM 250 C LEU A 21 -3.545 11.014 -29.361 1.00 50.42 C ATOM 251 O LEU A 21 -3.628 12.133 -29.867 1.00 32.21 O ATOM 252 CB LEU A 21 -4.976 10.826 -27.318 1.00 70.22 C ATOM 253 CG LEU A 21 -6.248 11.635 -27.061 1.00 62.20 C ATOM 254 CD1 LEU A 21 -7.480 10.757 -27.220 1.00 2.51 C ATOM 255 CD2 LEU A 21 -6.211 12.260 -25.674 1.00 30.40 C ATOM 0 H LEU A 21 -4.627 8.447 -27.856 1.00 60.05 H new ATOM 0 HA LEU A 21 -5.641 10.604 -29.350 1.00 74.32 H new ATOM 0 HB2 LEU A 21 -4.981 9.959 -26.658 1.00 70.22 H new ATOM 0 HB3 LEU A 21 -4.118 11.436 -27.036 1.00 70.22 H new ATOM 0 HG LEU A 21 -6.301 12.437 -27.797 1.00 62.20 H new ATOM 0 HD11 LEU A 21 -8.376 11.350 -27.033 1.00 2.51 H new ATOM 0 HD12 LEU A 21 -7.514 10.358 -28.234 1.00 2.51 H new ATOM 0 HD13 LEU A 21 -7.435 9.934 -26.507 1.00 2.51 H new ATOM 0 HD21 LEU A 21 -7.124 12.832 -25.508 1.00 30.40 H new ATOM 0 HD22 LEU A 21 -6.134 11.474 -24.923 1.00 30.40 H new ATOM 0 HD23 LEU A 21 -5.349 12.922 -25.596 1.00 30.40 H new ATOM 267 N GLY A 22 -2.408 10.327 -29.310 1.00 32.52 N ATOM 268 CA GLY A 22 -1.183 10.876 -29.861 1.00 32.12 C ATOM 269 C GLY A 22 -1.182 10.885 -31.377 1.00 15.44 C ATOM 270 O GLY A 22 -0.949 11.922 -31.997 1.00 54.45 O ATOM 0 H GLY A 22 -2.313 9.399 -28.897 1.00 32.52 H new ATOM 0 HA2 GLY A 22 -1.048 11.894 -29.495 1.00 32.12 H new ATOM 0 HA3 GLY A 22 -0.334 10.293 -29.504 1.00 32.12 H new ATOM 274 N SER A 23 -1.442 9.727 -31.974 1.00 74.03 N ATOM 275 CA SER A 23 -1.465 9.605 -33.427 1.00 73.32 C ATOM 276 C SER A 23 -2.729 10.234 -34.005 1.00 73.24 C ATOM 277 O SER A 23 -2.735 10.712 -35.139 1.00 70.55 O ATOM 278 CB SER A 23 -1.381 8.133 -33.838 1.00 3.33 C ATOM 279 OG SER A 23 -2.404 7.802 -34.760 1.00 62.43 O ATOM 0 H SER A 23 -1.640 8.860 -31.475 1.00 74.03 H new ATOM 0 HA SER A 23 -0.600 10.136 -33.825 1.00 73.32 H new ATOM 0 HB2 SER A 23 -0.407 7.932 -34.283 1.00 3.33 H new ATOM 0 HB3 SER A 23 -1.465 7.500 -32.954 1.00 3.33 H new ATOM 0 HG SER A 23 -2.327 6.857 -35.008 1.00 62.43 H new ATOM 285 N ALA A 24 -3.799 10.230 -33.217 1.00 22.34 N ATOM 286 CA ALA A 24 -5.068 10.801 -33.648 1.00 14.20 C ATOM 287 C ALA A 24 -4.953 12.309 -33.845 1.00 61.14 C ATOM 288 O ALA A 24 -5.440 12.854 -34.836 1.00 20.44 O ATOM 289 CB ALA A 24 -6.161 10.481 -32.639 1.00 13.31 C ATOM 0 H ALA A 24 -3.812 9.837 -32.276 1.00 22.34 H new ATOM 0 HA ALA A 24 -5.332 10.354 -34.607 1.00 14.20 H new ATOM 0 HB1 ALA A 24 -7.104 10.914 -32.974 1.00 13.31 H new ATOM 0 HB2 ALA A 24 -6.269 9.400 -32.550 1.00 13.31 H new ATOM 0 HB3 ALA A 24 -5.894 10.900 -31.669 1.00 13.31 H new ATOM 295 N MET A 25 -4.306 12.977 -32.896 1.00 40.43 N ATOM 296 CA MET A 25 -4.127 14.423 -32.967 1.00 63.12 C ATOM 297 C MET A 25 -2.990 14.784 -33.918 1.00 71.34 C ATOM 298 O MET A 25 -2.974 15.869 -34.498 1.00 54.51 O ATOM 299 CB MET A 25 -3.843 14.992 -31.576 1.00 21.03 C ATOM 300 CG MET A 25 -4.950 15.890 -31.049 1.00 53.31 C ATOM 301 SD MET A 25 -5.244 15.669 -29.284 1.00 20.21 S ATOM 302 CE MET A 25 -3.618 16.024 -28.623 1.00 25.51 C ATOM 0 H MET A 25 -3.897 12.541 -32.069 1.00 40.43 H new ATOM 0 HA MET A 25 -5.050 14.860 -33.349 1.00 63.12 H new ATOM 0 HB2 MET A 25 -3.692 14.168 -30.879 1.00 21.03 H new ATOM 0 HB3 MET A 25 -2.912 15.557 -31.607 1.00 21.03 H new ATOM 0 HG2 MET A 25 -4.691 16.931 -31.242 1.00 53.31 H new ATOM 0 HG3 MET A 25 -5.870 15.684 -31.595 1.00 53.31 H new ATOM 0 HE1 MET A 25 -3.676 16.104 -27.537 1.00 25.51 H new ATOM 0 HE2 MET A 25 -2.933 15.220 -28.892 1.00 25.51 H new ATOM 0 HE3 MET A 25 -3.254 16.965 -29.037 1.00 25.51 H new ATOM 312 N SER A 26 -2.041 13.867 -34.074 1.00 24.43 N ATOM 313 CA SER A 26 -0.898 14.090 -34.952 1.00 1.44 C ATOM 314 C SER A 26 -1.314 14.008 -36.417 1.00 14.30 C ATOM 315 O SER A 26 -0.754 14.694 -37.272 1.00 64.53 O ATOM 316 CB SER A 26 0.201 13.066 -34.664 1.00 24.01 C ATOM 317 OG SER A 26 1.247 13.159 -35.616 1.00 2.44 O ATOM 0 H SER A 26 -2.041 12.962 -33.604 1.00 24.43 H new ATOM 0 HA SER A 26 -0.512 15.091 -34.758 1.00 1.44 H new ATOM 0 HB2 SER A 26 0.601 13.229 -33.663 1.00 24.01 H new ATOM 0 HB3 SER A 26 -0.221 12.061 -34.680 1.00 24.01 H new ATOM 0 HG SER A 26 1.938 12.495 -35.409 1.00 2.44 H new ATOM 323 N ARG A 27 -2.302 13.165 -36.699 1.00 30.35 N ATOM 324 CA ARG A 27 -2.794 12.991 -38.060 1.00 2.20 C ATOM 325 C ARG A 27 -1.650 12.655 -39.012 1.00 70.14 C ATOM 326 O ARG A 27 -1.530 11.522 -39.478 1.00 21.41 O ATOM 327 CB ARG A 27 -3.509 14.258 -38.532 1.00 41.41 C ATOM 328 CG ARG A 27 -4.923 14.397 -37.992 1.00 2.02 C ATOM 329 CD ARG A 27 -4.969 15.316 -36.781 1.00 61.01 C ATOM 330 NE ARG A 27 -6.323 15.785 -36.501 1.00 53.24 N ATOM 331 CZ ARG A 27 -6.621 16.625 -35.516 1.00 54.24 C ATOM 332 NH1 ARG A 27 -5.665 17.086 -34.722 1.00 14.03 N ATOM 333 NH2 ARG A 27 -7.878 17.006 -35.325 1.00 41.21 N ATOM 0 H ARG A 27 -2.778 12.592 -36.002 1.00 30.35 H new ATOM 0 HA ARG A 27 -3.501 12.161 -38.061 1.00 2.20 H new ATOM 0 HB2 ARG A 27 -2.926 15.128 -38.229 1.00 41.41 H new ATOM 0 HB3 ARG A 27 -3.543 14.261 -39.621 1.00 41.41 H new ATOM 0 HG2 ARG A 27 -5.575 14.789 -38.773 1.00 2.02 H new ATOM 0 HG3 ARG A 27 -5.308 13.414 -37.719 1.00 2.02 H new ATOM 0 HD2 ARG A 27 -4.581 14.788 -35.910 1.00 61.01 H new ATOM 0 HD3 ARG A 27 -4.317 16.173 -36.951 1.00 61.01 H new ATOM 0 HE ARG A 27 -7.082 15.449 -37.094 1.00 53.24 H new ATOM 0 HH11 ARG A 27 -4.698 16.796 -34.867 1.00 14.03 H new ATOM 0 HH12 ARG A 27 -5.896 17.731 -33.966 1.00 14.03 H new ATOM 0 HH21 ARG A 27 -8.616 16.654 -35.935 1.00 41.21 H new ATOM 0 HH22 ARG A 27 -8.106 17.651 -34.568 1.00 41.21 H new TER 347 ARG A 27