USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 162 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 2 HIS : no HE2:sc= -0.248 K(o=-0.25,f=-1.6) USER MOD Single : A 3 MET CE :methyl -118:sc= -3.37! (180deg=-7.5!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 137:sc= -1.77 (180deg=-5.1!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl -148:sc= -0.315 (180deg=-1.33!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N HIS A 2 -0.009 0.897 -2.381 1.00 62.03 N ATOM 24 CA HIS A 2 -0.909 1.029 -3.521 1.00 73.31 C ATOM 25 C HIS A 2 -0.211 1.721 -4.688 1.00 13.43 C ATOM 26 O HIS A 2 -0.809 1.937 -5.741 1.00 53.14 O ATOM 27 CB HIS A 2 -2.160 1.812 -3.122 1.00 51.10 C ATOM 28 CG HIS A 2 -1.913 3.276 -2.927 1.00 2.41 C ATOM 29 ND1 HIS A 2 -0.691 3.789 -2.547 1.00 5.12 N ATOM 30 CD2 HIS A 2 -2.739 4.340 -3.063 1.00 72.32 C ATOM 31 CE1 HIS A 2 -0.776 5.104 -2.456 1.00 12.30 C ATOM 32 NE2 HIS A 2 -2.009 5.464 -2.765 1.00 31.22 N ATOM 0 HA HIS A 2 -1.202 0.028 -3.839 1.00 73.31 H new ATOM 0 HB2 HIS A 2 -2.922 1.680 -3.890 1.00 51.10 H new ATOM 0 HB3 HIS A 2 -2.562 1.394 -2.199 1.00 51.10 H new ATOM 0 HD1 HIS A 2 0.148 3.239 -2.365 1.00 5.12 H new ATOM 0 HD2 HIS A 2 -3.779 4.310 -3.352 1.00 72.32 H new ATOM 0 HE1 HIS A 2 0.026 5.771 -2.177 1.00 12.30 H new ATOM 40 N MET A 3 1.056 2.068 -4.491 1.00 5.11 N ATOM 41 CA MET A 3 1.835 2.736 -5.527 1.00 43.21 C ATOM 42 C MET A 3 2.049 1.816 -6.725 1.00 24.14 C ATOM 43 O MET A 3 2.134 2.274 -7.864 1.00 23.23 O ATOM 44 CB MET A 3 3.186 3.188 -4.968 1.00 70.14 C ATOM 45 CG MET A 3 3.910 2.107 -4.182 1.00 44.41 C ATOM 46 SD MET A 3 5.411 1.539 -5.004 1.00 22.52 S ATOM 47 CE MET A 3 5.056 -0.207 -5.187 1.00 73.41 C ATOM 0 H MET A 3 1.565 1.898 -3.624 1.00 5.11 H new ATOM 0 HA MET A 3 1.276 3.611 -5.859 1.00 43.21 H new ATOM 0 HB2 MET A 3 3.821 3.513 -5.792 1.00 70.14 H new ATOM 0 HB3 MET A 3 3.032 4.053 -4.323 1.00 70.14 H new ATOM 0 HG2 MET A 3 4.164 2.490 -3.194 1.00 44.41 H new ATOM 0 HG3 MET A 3 3.239 1.261 -4.033 1.00 44.41 H new ATOM 0 HE1 MET A 3 5.792 -0.788 -4.631 1.00 73.41 H new ATOM 0 HE2 MET A 3 4.059 -0.418 -4.800 1.00 73.41 H new ATOM 0 HE3 MET A 3 5.101 -0.479 -6.242 1.00 73.41 H new ATOM 57 N ALA A 4 2.136 0.517 -6.459 1.00 30.42 N ATOM 58 CA ALA A 4 2.338 -0.467 -7.515 1.00 24.41 C ATOM 59 C ALA A 4 1.081 -0.629 -8.363 1.00 22.44 C ATOM 60 O ALA A 4 1.158 -0.792 -9.580 1.00 30.34 O ATOM 61 CB ALA A 4 2.751 -1.805 -6.918 1.00 51.22 C ATOM 0 H ALA A 4 2.070 0.122 -5.521 1.00 30.42 H new ATOM 0 HA ALA A 4 3.138 -0.109 -8.163 1.00 24.41 H new ATOM 0 HB1 ALA A 4 2.898 -2.530 -7.718 1.00 51.22 H new ATOM 0 HB2 ALA A 4 3.681 -1.684 -6.362 1.00 51.22 H new ATOM 0 HB3 ALA A 4 1.970 -2.160 -6.246 1.00 51.22 H new ATOM 67 N GLY A 5 -0.077 -0.584 -7.711 1.00 22.14 N ATOM 68 CA GLY A 5 -1.334 -0.728 -8.421 1.00 31.43 C ATOM 69 C GLY A 5 -1.674 0.493 -9.251 1.00 53.13 C ATOM 70 O GLY A 5 -2.056 0.374 -10.415 1.00 34.10 O ATOM 0 H GLY A 5 -0.167 -0.450 -6.704 1.00 22.14 H new ATOM 0 HA2 GLY A 5 -1.283 -1.602 -9.070 1.00 31.43 H new ATOM 0 HA3 GLY A 5 -2.134 -0.910 -7.704 1.00 31.43 H new ATOM 74 N ALA A 6 -1.537 1.671 -8.652 1.00 0.31 N ATOM 75 CA ALA A 6 -1.832 2.920 -9.344 1.00 72.42 C ATOM 76 C ALA A 6 -0.833 3.174 -10.468 1.00 1.04 C ATOM 77 O ALA A 6 -1.192 3.691 -11.525 1.00 3.31 O ATOM 78 CB ALA A 6 -1.831 4.081 -8.361 1.00 55.14 C ATOM 0 H ALA A 6 -1.223 1.787 -7.688 1.00 0.31 H new ATOM 0 HA ALA A 6 -2.824 2.835 -9.788 1.00 72.42 H new ATOM 0 HB1 ALA A 6 -2.053 5.007 -8.891 1.00 55.14 H new ATOM 0 HB2 ALA A 6 -2.589 3.911 -7.596 1.00 55.14 H new ATOM 0 HB3 ALA A 6 -0.851 4.158 -7.890 1.00 55.14 H new ATOM 84 N ALA A 7 0.423 2.808 -10.231 1.00 35.23 N ATOM 85 CA ALA A 7 1.473 2.995 -11.223 1.00 43.43 C ATOM 86 C ALA A 7 1.299 2.035 -12.395 1.00 5.01 C ATOM 87 O ALA A 7 1.487 2.411 -13.551 1.00 42.54 O ATOM 88 CB ALA A 7 2.842 2.810 -10.585 1.00 32.13 C ATOM 0 H ALA A 7 0.737 2.380 -9.360 1.00 35.23 H new ATOM 0 HA ALA A 7 1.398 4.012 -11.607 1.00 43.43 H new ATOM 0 HB1 ALA A 7 3.617 2.953 -11.338 1.00 32.13 H new ATOM 0 HB2 ALA A 7 2.973 3.541 -9.787 1.00 32.13 H new ATOM 0 HB3 ALA A 7 2.918 1.804 -10.172 1.00 32.13 H new ATOM 94 N ALA A 8 0.941 0.793 -12.088 1.00 35.14 N ATOM 95 CA ALA A 8 0.740 -0.221 -13.116 1.00 3.14 C ATOM 96 C ALA A 8 -0.452 0.123 -14.001 1.00 53.32 C ATOM 97 O ALA A 8 -0.367 0.055 -15.227 1.00 34.00 O ATOM 98 CB ALA A 8 0.549 -1.589 -12.478 1.00 11.15 C ATOM 0 H ALA A 8 0.784 0.464 -11.135 1.00 35.14 H new ATOM 0 HA ALA A 8 1.630 -0.247 -13.745 1.00 3.14 H new ATOM 0 HB1 ALA A 8 0.400 -2.336 -13.257 1.00 11.15 H new ATOM 0 HB2 ALA A 8 1.433 -1.845 -11.894 1.00 11.15 H new ATOM 0 HB3 ALA A 8 -0.323 -1.567 -11.825 1.00 11.15 H new ATOM 104 N ALA A 9 -1.563 0.493 -13.372 1.00 74.34 N ATOM 105 CA ALA A 9 -2.773 0.849 -14.104 1.00 22.21 C ATOM 106 C ALA A 9 -2.595 2.167 -14.850 1.00 32.03 C ATOM 107 O ALA A 9 -3.095 2.335 -15.961 1.00 73.11 O ATOM 108 CB ALA A 9 -3.958 0.933 -13.154 1.00 55.02 C ATOM 0 H ALA A 9 -1.650 0.554 -12.358 1.00 74.34 H new ATOM 0 HA ALA A 9 -2.966 0.069 -14.840 1.00 22.21 H new ATOM 0 HB1 ALA A 9 -4.855 1.200 -13.713 1.00 55.02 H new ATOM 0 HB2 ALA A 9 -4.106 -0.033 -12.670 1.00 55.02 H new ATOM 0 HB3 ALA A 9 -3.764 1.692 -12.396 1.00 55.02 H new ATOM 114 N GLY A 10 -1.880 3.101 -14.230 1.00 22.22 N ATOM 115 CA GLY A 10 -1.650 4.393 -14.850 1.00 30.41 C ATOM 116 C GLY A 10 -0.663 4.317 -15.998 1.00 54.31 C ATOM 117 O GLY A 10 -0.808 5.022 -16.997 1.00 3.15 O ATOM 0 H GLY A 10 -1.456 2.986 -13.309 1.00 22.22 H new ATOM 0 HA2 GLY A 10 -2.597 4.791 -15.215 1.00 30.41 H new ATOM 0 HA3 GLY A 10 -1.278 5.091 -14.100 1.00 30.41 H new ATOM 121 N ALA A 11 0.343 3.461 -15.856 1.00 43.40 N ATOM 122 CA ALA A 11 1.358 3.297 -16.890 1.00 34.52 C ATOM 123 C ALA A 11 0.779 2.609 -18.122 1.00 51.50 C ATOM 124 O ALA A 11 1.050 3.011 -19.254 1.00 20.11 O ATOM 125 CB ALA A 11 2.539 2.506 -16.348 1.00 64.24 C ATOM 0 H ALA A 11 0.477 2.870 -15.035 1.00 43.40 H new ATOM 0 HA ALA A 11 1.703 4.287 -17.187 1.00 34.52 H new ATOM 0 HB1 ALA A 11 3.289 2.391 -17.130 1.00 64.24 H new ATOM 0 HB2 ALA A 11 2.975 3.037 -15.502 1.00 64.24 H new ATOM 0 HB3 ALA A 11 2.200 1.522 -16.023 1.00 64.24 H new ATOM 131 N VAL A 12 -0.019 1.571 -17.895 1.00 12.01 N ATOM 132 CA VAL A 12 -0.637 0.828 -18.987 1.00 44.10 C ATOM 133 C VAL A 12 -1.629 1.698 -19.751 1.00 64.44 C ATOM 134 O VAL A 12 -1.536 1.838 -20.971 1.00 13.51 O ATOM 135 CB VAL A 12 -1.363 -0.428 -18.471 1.00 72.20 C ATOM 136 CG1 VAL A 12 -0.359 -1.492 -18.053 1.00 14.34 C ATOM 137 CG2 VAL A 12 -2.288 -0.072 -17.317 1.00 25.15 C ATOM 0 H VAL A 12 -0.253 1.225 -16.964 1.00 12.01 H new ATOM 0 HA VAL A 12 0.167 0.524 -19.658 1.00 44.10 H new ATOM 0 HB VAL A 12 -1.970 -0.834 -19.280 1.00 72.20 H new ATOM 0 HG11 VAL A 12 -0.891 -2.372 -17.691 1.00 14.34 H new ATOM 0 HG12 VAL A 12 0.257 -1.767 -18.909 1.00 14.34 H new ATOM 0 HG13 VAL A 12 0.277 -1.100 -17.259 1.00 14.34 H new ATOM 0 HG21 VAL A 12 -2.793 -0.971 -16.965 1.00 25.15 H new ATOM 0 HG22 VAL A 12 -1.705 0.359 -16.503 1.00 25.15 H new ATOM 0 HG23 VAL A 12 -3.030 0.652 -17.655 1.00 25.15 H new ATOM 147 N VAL A 13 -2.578 2.280 -19.026 1.00 12.00 N ATOM 148 CA VAL A 13 -3.588 3.138 -19.635 1.00 65.11 C ATOM 149 C VAL A 13 -2.948 4.351 -20.302 1.00 31.32 C ATOM 150 O VAL A 13 -3.359 4.766 -21.384 1.00 74.24 O ATOM 151 CB VAL A 13 -4.616 3.620 -18.595 1.00 1.41 C ATOM 152 CG1 VAL A 13 -5.680 4.484 -19.256 1.00 25.21 C ATOM 153 CG2 VAL A 13 -5.248 2.435 -17.881 1.00 64.33 C ATOM 0 H VAL A 13 -2.669 2.173 -18.016 1.00 12.00 H new ATOM 0 HA VAL A 13 -4.099 2.540 -20.389 1.00 65.11 H new ATOM 0 HB VAL A 13 -4.098 4.228 -17.853 1.00 1.41 H new ATOM 0 HG11 VAL A 13 -6.398 4.815 -18.505 1.00 25.21 H new ATOM 0 HG12 VAL A 13 -5.209 5.353 -19.716 1.00 25.21 H new ATOM 0 HG13 VAL A 13 -6.197 3.904 -20.021 1.00 25.21 H new ATOM 0 HG21 VAL A 13 -5.972 2.795 -17.150 1.00 64.33 H new ATOM 0 HG22 VAL A 13 -5.752 1.799 -18.608 1.00 64.33 H new ATOM 0 HG23 VAL A 13 -4.473 1.861 -17.373 1.00 64.33 H new ATOM 163 N GLY A 14 -1.938 4.915 -19.647 1.00 41.41 N ATOM 164 CA GLY A 14 -1.257 6.075 -20.192 1.00 0.53 C ATOM 165 C GLY A 14 -0.539 5.769 -21.491 1.00 53.33 C ATOM 166 O GLY A 14 -0.427 6.629 -22.364 1.00 5.32 O ATOM 0 H GLY A 14 -1.579 4.590 -18.749 1.00 41.41 H new ATOM 0 HA2 GLY A 14 -1.981 6.872 -20.360 1.00 0.53 H new ATOM 0 HA3 GLY A 14 -0.538 6.447 -19.462 1.00 0.53 H new ATOM 170 N GLY A 15 -0.050 4.539 -21.620 1.00 55.54 N ATOM 171 CA GLY A 15 0.656 4.145 -22.825 1.00 73.41 C ATOM 172 C GLY A 15 -0.269 3.996 -24.017 1.00 0.30 C ATOM 173 O GLY A 15 -0.008 4.548 -25.087 1.00 53.00 O ATOM 0 H GLY A 15 -0.130 3.809 -20.912 1.00 55.54 H new ATOM 0 HA2 GLY A 15 1.421 4.887 -23.053 1.00 73.41 H new ATOM 0 HA3 GLY A 15 1.171 3.201 -22.648 1.00 73.41 H new ATOM 177 N LEU A 16 -1.351 3.248 -23.834 1.00 55.33 N ATOM 178 CA LEU A 16 -2.318 3.027 -24.904 1.00 52.23 C ATOM 179 C LEU A 16 -3.120 4.294 -25.184 1.00 42.33 C ATOM 180 O LEU A 16 -3.376 4.637 -26.338 1.00 32.32 O ATOM 181 CB LEU A 16 -3.264 1.883 -24.535 1.00 61.25 C ATOM 182 CG LEU A 16 -3.988 2.016 -23.195 1.00 70.03 C ATOM 183 CD1 LEU A 16 -5.474 2.257 -23.413 1.00 43.30 C ATOM 184 CD2 LEU A 16 -3.767 0.774 -22.344 1.00 4.42 C ATOM 0 H LEU A 16 -1.581 2.784 -22.955 1.00 55.33 H new ATOM 0 HA LEU A 16 -1.769 2.760 -25.807 1.00 52.23 H new ATOM 0 HB2 LEU A 16 -4.013 1.789 -25.322 1.00 61.25 H new ATOM 0 HB3 LEU A 16 -2.693 0.955 -24.526 1.00 61.25 H new ATOM 0 HG LEU A 16 -3.575 2.874 -22.664 1.00 70.03 H new ATOM 0 HD11 LEU A 16 -5.973 2.349 -22.448 1.00 43.30 H new ATOM 0 HD12 LEU A 16 -5.614 3.175 -23.983 1.00 43.30 H new ATOM 0 HD13 LEU A 16 -5.901 1.419 -23.964 1.00 43.30 H new ATOM 0 HD21 LEU A 16 -4.289 0.886 -21.394 1.00 4.42 H new ATOM 0 HD22 LEU A 16 -4.152 -0.100 -22.869 1.00 4.42 H new ATOM 0 HD23 LEU A 16 -2.701 0.645 -22.159 1.00 4.42 H new ATOM 196 N GLY A 17 -3.511 4.988 -24.120 1.00 13.41 N ATOM 197 CA GLY A 17 -4.278 6.211 -24.272 1.00 42.24 C ATOM 198 C GLY A 17 -3.461 7.336 -24.878 1.00 31.34 C ATOM 199 O GLY A 17 -3.956 8.093 -25.711 1.00 72.23 O ATOM 0 H GLY A 17 -3.310 4.725 -23.155 1.00 13.41 H new ATOM 0 HA2 GLY A 17 -5.146 6.016 -24.902 1.00 42.24 H new ATOM 0 HA3 GLY A 17 -4.655 6.523 -23.298 1.00 42.24 H new ATOM 203 N GLY A 18 -2.205 7.447 -24.456 1.00 30.54 N ATOM 204 CA GLY A 18 -1.339 8.491 -24.971 1.00 22.32 C ATOM 205 C GLY A 18 -1.005 8.297 -26.437 1.00 33.43 C ATOM 206 O GLY A 18 -0.818 9.267 -27.172 1.00 31.44 O ATOM 0 H GLY A 18 -1.772 6.832 -23.767 1.00 30.54 H new ATOM 0 HA2 GLY A 18 -1.822 9.459 -24.837 1.00 22.32 H new ATOM 0 HA3 GLY A 18 -0.416 8.512 -24.391 1.00 22.32 H new ATOM 210 N TYR A 19 -0.929 7.041 -26.863 1.00 72.10 N ATOM 211 CA TYR A 19 -0.612 6.723 -28.250 1.00 64.31 C ATOM 212 C TYR A 19 -1.774 7.080 -29.171 1.00 34.01 C ATOM 213 O TYR A 19 -1.632 7.896 -30.081 1.00 2.23 O ATOM 214 CB TYR A 19 -0.273 5.237 -28.390 1.00 15.50 C ATOM 215 CG TYR A 19 0.024 4.815 -29.811 1.00 54.42 C ATOM 216 CD1 TYR A 19 0.316 5.757 -30.790 1.00 13.10 C ATOM 217 CD2 TYR A 19 0.013 3.474 -30.175 1.00 2.33 C ATOM 218 CE1 TYR A 19 0.587 5.376 -32.090 1.00 31.23 C ATOM 219 CE2 TYR A 19 0.285 3.084 -31.472 1.00 33.32 C ATOM 220 CZ TYR A 19 0.570 4.038 -32.426 1.00 4.14 C ATOM 221 OH TYR A 19 0.842 3.654 -33.719 1.00 15.10 O ATOM 0 H TYR A 19 -1.083 6.227 -26.268 1.00 72.10 H new ATOM 0 HA TYR A 19 0.254 7.316 -28.543 1.00 64.31 H new ATOM 0 HB2 TYR A 19 0.590 5.009 -27.764 1.00 15.50 H new ATOM 0 HB3 TYR A 19 -1.106 4.646 -28.011 1.00 15.50 H new ATOM 0 HD1 TYR A 19 0.331 6.805 -30.530 1.00 13.10 H new ATOM 0 HD2 TYR A 19 -0.212 2.724 -29.431 1.00 2.33 H new ATOM 0 HE1 TYR A 19 0.811 6.121 -32.839 1.00 31.23 H new ATOM 0 HE2 TYR A 19 0.274 2.037 -31.737 1.00 33.32 H new ATOM 0 HH TYR A 19 0.790 2.678 -33.788 1.00 15.10 H new ATOM 231 N MET A 20 -2.925 6.462 -28.926 1.00 55.45 N ATOM 232 CA MET A 20 -4.114 6.716 -29.732 1.00 34.00 C ATOM 233 C MET A 20 -4.406 8.211 -29.815 1.00 71.10 C ATOM 234 O MET A 20 -4.414 8.793 -30.901 1.00 31.23 O ATOM 235 CB MET A 20 -5.321 5.981 -29.145 1.00 22.04 C ATOM 236 CG MET A 20 -5.448 6.130 -27.637 1.00 70.51 C ATOM 237 SD MET A 20 -6.459 4.835 -26.894 1.00 75.25 S ATOM 238 CE MET A 20 -5.666 3.368 -27.549 1.00 11.24 C ATOM 0 H MET A 20 -3.060 5.783 -28.177 1.00 55.45 H new ATOM 0 HA MET A 20 -3.925 6.344 -30.739 1.00 34.00 H new ATOM 0 HB2 MET A 20 -6.229 6.356 -29.617 1.00 22.04 H new ATOM 0 HB3 MET A 20 -5.247 4.922 -29.392 1.00 22.04 H new ATOM 0 HG2 MET A 20 -4.454 6.112 -27.189 1.00 70.51 H new ATOM 0 HG3 MET A 20 -5.884 7.102 -27.407 1.00 70.51 H new ATOM 0 HE1 MET A 20 -5.570 2.623 -26.759 1.00 11.24 H new ATOM 0 HE2 MET A 20 -6.268 2.961 -28.361 1.00 11.24 H new ATOM 0 HE3 MET A 20 -4.676 3.627 -27.926 1.00 11.24 H new ATOM 248 N LEU A 21 -4.646 8.827 -28.663 1.00 5.21 N ATOM 249 CA LEU A 21 -4.938 10.255 -28.605 1.00 51.34 C ATOM 250 C LEU A 21 -3.760 11.074 -29.124 1.00 21.23 C ATOM 251 O LEU A 21 -3.930 12.199 -29.592 1.00 75.50 O ATOM 252 CB LEU A 21 -5.271 10.670 -27.171 1.00 43.53 C ATOM 253 CG LEU A 21 -6.618 11.364 -26.969 1.00 34.13 C ATOM 254 CD1 LEU A 21 -6.783 12.509 -27.956 1.00 75.43 C ATOM 255 CD2 LEU A 21 -7.758 10.366 -27.111 1.00 34.04 C ATOM 0 H LEU A 21 -4.644 8.360 -27.756 1.00 5.21 H new ATOM 0 HA LEU A 21 -5.800 10.450 -29.242 1.00 51.34 H new ATOM 0 HB2 LEU A 21 -5.245 9.781 -26.541 1.00 43.53 H new ATOM 0 HB3 LEU A 21 -4.485 11.336 -26.815 1.00 43.53 H new ATOM 0 HG LEU A 21 -6.645 11.776 -25.960 1.00 34.13 H new ATOM 0 HD11 LEU A 21 -7.748 12.991 -27.797 1.00 75.43 H new ATOM 0 HD12 LEU A 21 -5.985 13.236 -27.806 1.00 75.43 H new ATOM 0 HD13 LEU A 21 -6.735 12.122 -28.974 1.00 75.43 H new ATOM 0 HD21 LEU A 21 -8.709 10.877 -26.964 1.00 34.04 H new ATOM 0 HD22 LEU A 21 -7.733 9.925 -28.107 1.00 34.04 H new ATOM 0 HD23 LEU A 21 -7.649 9.580 -26.363 1.00 34.04 H new ATOM 267 N GLY A 22 -2.564 10.500 -29.038 1.00 64.31 N ATOM 268 CA GLY A 22 -1.375 11.189 -29.504 1.00 2.30 C ATOM 269 C GLY A 22 -1.299 11.257 -31.016 1.00 52.34 C ATOM 270 O GLY A 22 -1.143 12.336 -31.589 1.00 61.40 O ATOM 0 H GLY A 22 -2.397 9.570 -28.654 1.00 64.31 H new ATOM 0 HA2 GLY A 22 -1.362 12.200 -29.097 1.00 2.30 H new ATOM 0 HA3 GLY A 22 -0.490 10.680 -29.121 1.00 2.30 H new ATOM 274 N SER A 23 -1.409 10.102 -31.665 1.00 42.43 N ATOM 275 CA SER A 23 -1.346 10.034 -33.121 1.00 14.54 C ATOM 276 C SER A 23 -2.641 10.547 -33.744 1.00 70.24 C ATOM 277 O SER A 23 -2.641 11.074 -34.856 1.00 41.32 O ATOM 278 CB SER A 23 -1.082 8.597 -33.574 1.00 52.53 C ATOM 279 OG SER A 23 -2.015 8.195 -34.563 1.00 3.15 O ATOM 0 H SER A 23 -1.542 9.201 -31.206 1.00 42.43 H new ATOM 0 HA SER A 23 -0.526 10.669 -33.456 1.00 14.54 H new ATOM 0 HB2 SER A 23 -0.070 8.517 -33.971 1.00 52.53 H new ATOM 0 HB3 SER A 23 -1.143 7.925 -32.718 1.00 52.53 H new ATOM 0 HG SER A 23 -1.824 7.274 -34.837 1.00 3.15 H new ATOM 285 N ALA A 24 -3.743 10.387 -33.019 1.00 54.14 N ATOM 286 CA ALA A 24 -5.045 10.835 -33.499 1.00 61.35 C ATOM 287 C ALA A 24 -5.092 12.354 -33.621 1.00 14.01 C ATOM 288 O ALA A 24 -5.588 12.892 -34.611 1.00 22.51 O ATOM 289 CB ALA A 24 -6.147 10.343 -32.573 1.00 21.41 C ATOM 0 H ALA A 24 -3.760 9.951 -32.097 1.00 54.14 H new ATOM 0 HA ALA A 24 -5.204 10.412 -34.491 1.00 61.35 H new ATOM 0 HB1 ALA A 24 -7.113 10.685 -32.944 1.00 21.41 H new ATOM 0 HB2 ALA A 24 -6.136 9.254 -32.541 1.00 21.41 H new ATOM 0 HB3 ALA A 24 -5.983 10.738 -31.570 1.00 21.41 H new ATOM 295 N MET A 25 -4.575 13.041 -32.608 1.00 22.55 N ATOM 296 CA MET A 25 -4.558 14.499 -32.602 1.00 73.31 C ATOM 297 C MET A 25 -3.423 15.033 -33.469 1.00 63.23 C ATOM 298 O MET A 25 -3.503 16.140 -34.002 1.00 34.25 O ATOM 299 CB MET A 25 -4.414 15.023 -31.172 1.00 44.12 C ATOM 300 CG MET A 25 -3.931 16.463 -31.099 1.00 25.53 C ATOM 301 SD MET A 25 -2.147 16.586 -30.868 1.00 25.52 S ATOM 302 CE MET A 25 -1.951 15.758 -29.292 1.00 33.35 C ATOM 0 H MET A 25 -4.162 12.611 -31.780 1.00 22.55 H new ATOM 0 HA MET A 25 -5.503 14.850 -33.016 1.00 73.31 H new ATOM 0 HB2 MET A 25 -5.376 14.945 -30.666 1.00 44.12 H new ATOM 0 HB3 MET A 25 -3.716 14.386 -30.629 1.00 44.12 H new ATOM 0 HG2 MET A 25 -4.212 16.983 -32.015 1.00 25.53 H new ATOM 0 HG3 MET A 25 -4.436 16.970 -30.277 1.00 25.53 H new ATOM 0 HE1 MET A 25 -1.118 16.203 -28.748 1.00 33.35 H new ATOM 0 HE2 MET A 25 -2.865 15.867 -28.708 1.00 33.35 H new ATOM 0 HE3 MET A 25 -1.751 14.700 -29.459 1.00 33.35 H new ATOM 312 N SER A 26 -2.365 14.239 -33.607 1.00 13.13 N ATOM 313 CA SER A 26 -1.212 14.634 -34.406 1.00 44.40 C ATOM 314 C SER A 26 -1.537 14.576 -35.895 1.00 61.05 C ATOM 315 O SER A 26 -1.016 15.362 -36.687 1.00 61.21 O ATOM 316 CB SER A 26 -0.017 13.730 -34.098 1.00 2.04 C ATOM 317 OG SER A 26 0.918 13.738 -35.163 1.00 14.41 O ATOM 0 H SER A 26 -2.283 13.318 -33.175 1.00 13.13 H new ATOM 0 HA SER A 26 -0.957 15.662 -34.147 1.00 44.40 H new ATOM 0 HB2 SER A 26 0.469 14.064 -33.181 1.00 2.04 H new ATOM 0 HB3 SER A 26 -0.364 12.712 -33.922 1.00 2.04 H new ATOM 0 HG SER A 26 1.673 13.154 -34.940 1.00 14.41 H new ATOM 323 N ARG A 27 -2.402 13.639 -36.269 1.00 60.14 N ATOM 324 CA ARG A 27 -2.797 13.476 -37.663 1.00 63.04 C ATOM 325 C ARG A 27 -1.590 13.137 -38.534 1.00 12.10 C ATOM 326 O ARG A 27 -1.248 13.880 -39.454 1.00 2.44 O ATOM 327 CB ARG A 27 -3.468 14.751 -38.178 1.00 33.42 C ATOM 328 CG ARG A 27 -4.567 15.271 -37.266 1.00 33.44 C ATOM 329 CD ARG A 27 -5.767 14.336 -37.250 1.00 2.12 C ATOM 330 NE ARG A 27 -6.836 14.833 -36.388 1.00 72.41 N ATOM 331 CZ ARG A 27 -8.089 14.395 -36.445 1.00 71.21 C ATOM 332 NH1 ARG A 27 -8.428 13.456 -37.318 1.00 43.10 N ATOM 333 NH2 ARG A 27 -9.006 14.896 -35.627 1.00 71.13 N ATOM 0 H ARG A 27 -2.843 12.981 -35.626 1.00 60.14 H new ATOM 0 HA ARG A 27 -3.508 12.651 -37.719 1.00 63.04 H new ATOM 0 HB2 ARG A 27 -2.711 15.526 -38.300 1.00 33.42 H new ATOM 0 HB3 ARG A 27 -3.888 14.557 -39.165 1.00 33.42 H new ATOM 0 HG2 ARG A 27 -4.178 15.383 -36.254 1.00 33.44 H new ATOM 0 HG3 ARG A 27 -4.880 16.261 -37.599 1.00 33.44 H new ATOM 0 HD2 ARG A 27 -6.146 14.215 -38.265 1.00 2.12 H new ATOM 0 HD3 ARG A 27 -5.454 13.350 -36.907 1.00 2.12 H new ATOM 0 HE ARG A 27 -6.608 15.556 -35.705 1.00 72.41 H new ATOM 0 HH11 ARG A 27 -7.726 13.068 -37.948 1.00 43.10 H new ATOM 0 HH12 ARG A 27 -9.391 13.122 -37.359 1.00 43.10 H new ATOM 0 HH21 ARG A 27 -8.749 15.618 -34.954 1.00 71.13 H new ATOM 0 HH22 ARG A 27 -9.968 14.559 -35.671 1.00 71.13 H new