USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 230 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+ 150:sc= 0.00231 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.881 -0.915 0.058 1.00 14.25 N ATOM 2 CA LYS A 1 2.548 -0.403 -1.133 1.00 11.14 C ATOM 3 C LYS A 1 1.904 -0.959 -2.399 1.00 33.05 C ATOM 4 O LYS A 1 1.620 -2.154 -2.490 1.00 50.41 O ATOM 5 CB LYS A 1 4.035 -0.763 -1.104 1.00 31.22 C ATOM 6 CG LYS A 1 4.885 0.224 -0.322 1.00 72.24 C ATOM 7 CD LYS A 1 6.359 0.081 -0.662 1.00 21.05 C ATOM 8 CE LYS A 1 7.050 1.435 -0.727 1.00 75.33 C ATOM 9 NZ LYS A 1 8.319 1.373 -1.504 1.00 75.11 N ATOM 0 H1 LYS A 1 2.563 -0.972 0.841 1.00 14.25 H new ATOM 0 H2 LYS A 1 1.104 -0.276 0.322 1.00 14.25 H new ATOM 0 H3 LYS A 1 1.499 -1.862 -0.138 1.00 14.25 H new ATOM 0 HA LYS A 1 2.443 0.682 -1.140 1.00 11.14 H new ATOM 0 HB2 LYS A 1 4.152 -1.755 -0.668 1.00 31.22 H new ATOM 0 HB3 LYS A 1 4.407 -0.819 -2.127 1.00 31.22 H new ATOM 0 HG2 LYS A 1 4.557 1.240 -0.540 1.00 72.24 H new ATOM 0 HG3 LYS A 1 4.740 0.064 0.746 1.00 72.24 H new ATOM 0 HD2 LYS A 1 6.847 -0.542 0.087 1.00 21.05 H new ATOM 0 HD3 LYS A 1 6.465 -0.429 -1.619 1.00 21.05 H new ATOM 0 HE2 LYS A 1 6.380 2.163 -1.184 1.00 75.33 H new ATOM 0 HE3 LYS A 1 7.260 1.785 0.284 1.00 75.33 H new ATOM 0 HZ1 LYS A 1 8.759 2.315 -1.525 1.00 75.11 H new ATOM 0 HZ2 LYS A 1 8.969 0.697 -1.054 1.00 75.11 H new ATOM 0 HZ3 LYS A 1 8.116 1.064 -2.476 1.00 75.11 H new ATOM 23 N LYS A 2 1.676 -0.086 -3.374 1.00 4.22 N ATOM 24 CA LYS A 2 1.068 -0.489 -4.636 1.00 64.22 C ATOM 25 C LYS A 2 1.868 0.045 -5.820 1.00 53.24 C ATOM 26 O LYS A 2 2.780 0.855 -5.652 1.00 1.43 O ATOM 27 CB LYS A 2 -0.375 0.012 -4.714 1.00 14.41 C ATOM 28 CG LYS A 2 -1.348 -0.803 -3.880 1.00 74.55 C ATOM 29 CD LYS A 2 -2.712 -0.137 -3.804 1.00 22.14 C ATOM 30 CE LYS A 2 -3.568 -0.745 -2.703 1.00 41.21 C ATOM 31 NZ LYS A 2 -4.812 0.040 -2.471 1.00 0.11 N ATOM 0 H LYS A 2 1.904 0.906 -3.314 1.00 4.22 H new ATOM 0 HA LYS A 2 1.070 -1.578 -4.680 1.00 64.22 H new ATOM 0 HB2 LYS A 2 -0.408 1.050 -4.384 1.00 14.41 H new ATOM 0 HB3 LYS A 2 -0.700 -0.003 -5.754 1.00 14.41 H new ATOM 0 HG2 LYS A 2 -1.452 -1.799 -4.311 1.00 74.55 H new ATOM 0 HG3 LYS A 2 -0.948 -0.931 -2.874 1.00 74.55 H new ATOM 0 HD2 LYS A 2 -2.587 0.930 -3.622 1.00 22.14 H new ATOM 0 HD3 LYS A 2 -3.222 -0.240 -4.762 1.00 22.14 H new ATOM 0 HE2 LYS A 2 -3.829 -1.769 -2.970 1.00 41.21 H new ATOM 0 HE3 LYS A 2 -2.991 -0.793 -1.779 1.00 41.21 H new ATOM 0 HZ1 LYS A 2 -5.368 -0.406 -1.714 1.00 0.11 H new ATOM 0 HZ2 LYS A 2 -4.563 1.010 -2.192 1.00 0.11 H new ATOM 0 HZ3 LYS A 2 -5.375 0.065 -3.345 1.00 0.11 H new ATOM 45 N LEU A 3 1.519 -0.412 -7.018 1.00 41.30 N ATOM 46 CA LEU A 3 2.203 0.022 -8.231 1.00 63.23 C ATOM 47 C LEU A 3 1.595 -0.638 -9.465 1.00 2.12 C ATOM 48 O LEU A 3 0.872 0.001 -10.230 1.00 24.52 O ATOM 49 CB LEU A 3 3.694 -0.308 -8.145 1.00 65.41 C ATOM 50 CG LEU A 3 4.479 -0.218 -9.455 1.00 34.33 C ATOM 51 CD1 LEU A 3 5.662 0.725 -9.304 1.00 50.15 C ATOM 52 CD2 LEU A 3 4.947 -1.599 -9.892 1.00 52.41 C ATOM 0 H LEU A 3 0.767 -1.083 -7.175 1.00 41.30 H new ATOM 0 HA LEU A 3 2.080 1.101 -8.321 1.00 63.23 H new ATOM 0 HB2 LEU A 3 4.154 0.366 -7.422 1.00 65.41 H new ATOM 0 HB3 LEU A 3 3.800 -1.318 -7.750 1.00 65.41 H new ATOM 0 HG LEU A 3 3.819 0.181 -10.226 1.00 34.33 H new ATOM 0 HD11 LEU A 3 6.209 0.777 -10.246 1.00 50.15 H new ATOM 0 HD12 LEU A 3 5.303 1.719 -9.038 1.00 50.15 H new ATOM 0 HD13 LEU A 3 6.324 0.356 -8.520 1.00 50.15 H new ATOM 0 HD21 LEU A 3 5.504 -1.516 -10.825 1.00 52.41 H new ATOM 0 HD22 LEU A 3 5.590 -2.025 -9.122 1.00 52.41 H new ATOM 0 HD23 LEU A 3 4.082 -2.246 -10.041 1.00 52.41 H new ATOM 64 N SER A 4 1.891 -1.920 -9.650 1.00 64.34 N ATOM 65 CA SER A 4 1.375 -2.667 -10.792 1.00 1.42 C ATOM 66 C SER A 4 -0.145 -2.563 -10.866 1.00 52.31 C ATOM 67 O SER A 4 -0.724 -2.542 -11.953 1.00 12.43 O ATOM 68 CB SER A 4 1.793 -4.135 -10.699 1.00 63.31 C ATOM 69 OG SER A 4 2.957 -4.384 -11.468 1.00 44.31 O ATOM 0 H SER A 4 2.485 -2.464 -9.024 1.00 64.34 H new ATOM 0 HA SER A 4 1.796 -2.234 -11.699 1.00 1.42 H new ATOM 0 HB2 SER A 4 1.978 -4.398 -9.658 1.00 63.31 H new ATOM 0 HB3 SER A 4 0.980 -4.771 -11.049 1.00 63.31 H new ATOM 0 HG SER A 4 3.204 -5.329 -11.390 1.00 44.31 H new ATOM 75 N ILE A 5 -0.785 -2.498 -9.703 1.00 60.24 N ATOM 76 CA ILE A 5 -2.237 -2.395 -9.636 1.00 34.41 C ATOM 77 C ILE A 5 -2.727 -1.097 -10.269 1.00 24.14 C ATOM 78 O ILE A 5 -3.852 -1.020 -10.761 1.00 74.13 O ATOM 79 CB ILE A 5 -2.740 -2.466 -8.182 1.00 3.23 C ATOM 80 CG1 ILE A 5 -4.262 -2.617 -8.152 1.00 20.12 C ATOM 81 CG2 ILE A 5 -2.310 -1.226 -7.412 1.00 50.33 C ATOM 82 CD1 ILE A 5 -4.743 -3.975 -8.612 1.00 74.23 C ATOM 0 H ILE A 5 -0.321 -2.515 -8.795 1.00 60.24 H new ATOM 0 HA ILE A 5 -2.639 -3.242 -10.193 1.00 34.41 H new ATOM 0 HB ILE A 5 -2.298 -3.339 -7.703 1.00 3.23 H new ATOM 0 HG12 ILE A 5 -4.617 -2.440 -7.137 1.00 20.12 H new ATOM 0 HG13 ILE A 5 -4.708 -1.849 -8.784 1.00 20.12 H new ATOM 0 HG21 ILE A 5 -2.673 -1.291 -6.386 1.00 50.33 H new ATOM 0 HG22 ILE A 5 -1.222 -1.159 -7.409 1.00 50.33 H new ATOM 0 HG23 ILE A 5 -2.727 -0.339 -7.889 1.00 50.33 H new ATOM 0 HD11 ILE A 5 -5.831 -4.011 -8.565 1.00 74.23 H new ATOM 0 HD12 ILE A 5 -4.419 -4.147 -9.638 1.00 74.23 H new ATOM 0 HD13 ILE A 5 -4.326 -4.747 -7.965 1.00 74.23 H new ATOM 94 N TYR A 6 -1.873 -0.080 -10.253 1.00 42.31 N ATOM 95 CA TYR A 6 -2.218 1.216 -10.825 1.00 0.40 C ATOM 96 C TYR A 6 -1.373 1.509 -12.061 1.00 4.22 C ATOM 97 O TYR A 6 -1.404 2.615 -12.599 1.00 41.22 O ATOM 98 CB TYR A 6 -2.024 2.323 -9.787 1.00 53.20 C ATOM 99 CG TYR A 6 -3.322 2.912 -9.280 1.00 25.50 C ATOM 100 CD1 TYR A 6 -3.992 2.342 -8.204 1.00 63.12 C ATOM 101 CD2 TYR A 6 -3.878 4.036 -9.877 1.00 4.11 C ATOM 102 CE1 TYR A 6 -5.178 2.875 -7.738 1.00 5.52 C ATOM 103 CE2 TYR A 6 -5.062 4.577 -9.416 1.00 52.33 C ATOM 104 CZ TYR A 6 -5.708 3.993 -8.347 1.00 14.43 C ATOM 105 OH TYR A 6 -6.889 4.529 -7.886 1.00 34.32 O ATOM 0 H TYR A 6 -0.937 -0.128 -9.850 1.00 42.31 H new ATOM 0 HA TYR A 6 -3.266 1.185 -11.123 1.00 0.40 H new ATOM 0 HB2 TYR A 6 -1.462 1.924 -8.943 1.00 53.20 H new ATOM 0 HB3 TYR A 6 -1.420 3.118 -10.225 1.00 53.20 H new ATOM 0 HD1 TYR A 6 -3.578 1.467 -7.724 1.00 63.12 H new ATOM 0 HD2 TYR A 6 -3.376 4.495 -10.716 1.00 4.11 H new ATOM 0 HE1 TYR A 6 -5.687 2.419 -6.902 1.00 5.52 H new ATOM 0 HE2 TYR A 6 -5.480 5.453 -9.890 1.00 52.33 H new ATOM 0 HH TYR A 6 -7.124 5.314 -8.424 1.00 34.32 H new ATOM 115 N GLU A 7 -0.618 0.508 -12.505 1.00 14.45 N ATOM 116 CA GLU A 7 0.236 0.658 -13.677 1.00 12.12 C ATOM 117 C GLU A 7 -0.247 -0.231 -14.819 1.00 30.31 C ATOM 118 O GLU A 7 -0.214 0.164 -15.984 1.00 44.13 O ATOM 119 CB GLU A 7 1.685 0.315 -13.326 1.00 62.03 C ATOM 120 CG GLU A 7 2.598 1.528 -13.257 1.00 30.34 C ATOM 121 CD GLU A 7 4.021 1.166 -12.880 1.00 24.41 C ATOM 122 OE1 GLU A 7 4.523 0.136 -13.376 1.00 64.41 O ATOM 123 OE2 GLU A 7 4.633 1.913 -12.088 1.00 45.35 O ATOM 0 H GLU A 7 -0.581 -0.414 -12.071 1.00 14.45 H new ATOM 0 HA GLU A 7 0.185 1.697 -14.002 1.00 12.12 H new ATOM 0 HB2 GLU A 7 1.705 -0.200 -12.365 1.00 62.03 H new ATOM 0 HB3 GLU A 7 2.075 -0.381 -14.069 1.00 62.03 H new ATOM 0 HG2 GLU A 7 2.599 2.033 -14.223 1.00 30.34 H new ATOM 0 HG3 GLU A 7 2.202 2.235 -12.528 1.00 30.34 H new ATOM 130 N ARG A 8 -0.695 -1.434 -14.475 1.00 60.54 N ATOM 131 CA ARG A 8 -1.183 -2.381 -15.471 1.00 61.01 C ATOM 132 C ARG A 8 -2.666 -2.157 -15.754 1.00 4.05 C ATOM 133 O ARG A 8 -3.207 -2.671 -16.732 1.00 64.35 O ATOM 134 CB ARG A 8 -0.955 -3.817 -14.996 1.00 24.04 C ATOM 135 CG ARG A 8 -1.942 -4.271 -13.933 1.00 1.11 C ATOM 136 CD ARG A 8 -1.290 -5.212 -12.932 1.00 4.52 C ATOM 137 NE ARG A 8 -2.163 -5.494 -11.796 1.00 54.13 N ATOM 138 CZ ARG A 8 -1.940 -6.468 -10.921 1.00 62.13 C ATOM 139 NH1 ARG A 8 -0.876 -7.249 -11.051 1.00 1.42 N ATOM 140 NH2 ARG A 8 -2.781 -6.663 -9.914 1.00 12.31 N ATOM 0 H ARG A 8 -0.730 -1.776 -13.515 1.00 60.54 H new ATOM 0 HA ARG A 8 -0.626 -2.218 -16.394 1.00 61.01 H new ATOM 0 HB2 ARG A 8 -1.021 -4.489 -15.852 1.00 24.04 H new ATOM 0 HB3 ARG A 8 0.057 -3.904 -14.601 1.00 24.04 H new ATOM 0 HG2 ARG A 8 -2.341 -3.402 -13.410 1.00 1.11 H new ATOM 0 HG3 ARG A 8 -2.786 -4.772 -14.408 1.00 1.11 H new ATOM 0 HD2 ARG A 8 -1.029 -6.146 -13.429 1.00 4.52 H new ATOM 0 HD3 ARG A 8 -0.360 -4.772 -12.573 1.00 4.52 H new ATOM 0 HE ARG A 8 -2.990 -4.911 -11.667 1.00 54.13 H new ATOM 0 HH11 ARG A 8 -0.227 -7.102 -11.824 1.00 1.42 H new ATOM 0 HH12 ARG A 8 -0.707 -7.996 -10.378 1.00 1.42 H new ATOM 0 HH21 ARG A 8 -3.600 -6.065 -9.811 1.00 12.31 H new ATOM 0 HH22 ARG A 8 -2.608 -7.411 -9.243 1.00 12.31 H new ATOM 154 N VAL A 9 -3.318 -1.386 -14.889 1.00 24.22 N ATOM 155 CA VAL A 9 -4.737 -1.093 -15.045 1.00 74.41 C ATOM 156 C VAL A 9 -4.964 0.384 -15.344 1.00 51.21 C ATOM 157 O VAL A 9 -5.757 0.737 -16.216 1.00 72.14 O ATOM 158 CB VAL A 9 -5.532 -1.478 -13.783 1.00 71.31 C ATOM 159 CG1 VAL A 9 -7.019 -1.234 -13.993 1.00 3.12 C ATOM 160 CG2 VAL A 9 -5.269 -2.930 -13.411 1.00 13.45 C ATOM 0 H VAL A 9 -2.885 -0.953 -14.073 1.00 24.22 H new ATOM 0 HA VAL A 9 -5.092 -1.689 -15.885 1.00 74.41 H new ATOM 0 HB VAL A 9 -5.198 -0.849 -12.958 1.00 71.31 H new ATOM 0 HG11 VAL A 9 -7.564 -1.512 -13.091 1.00 3.12 H new ATOM 0 HG12 VAL A 9 -7.188 -0.179 -14.209 1.00 3.12 H new ATOM 0 HG13 VAL A 9 -7.372 -1.836 -14.830 1.00 3.12 H new ATOM 0 HG21 VAL A 9 -5.838 -3.185 -12.517 1.00 13.45 H new ATOM 0 HG22 VAL A 9 -5.574 -3.577 -14.233 1.00 13.45 H new ATOM 0 HG23 VAL A 9 -4.206 -3.069 -13.216 1.00 13.45 H new ATOM 170 N ALA A 10 -4.261 1.245 -14.614 1.00 75.54 N ATOM 171 CA ALA A 10 -4.384 2.685 -14.803 1.00 61.31 C ATOM 172 C ALA A 10 -3.347 3.198 -15.796 1.00 2.40 C ATOM 173 O ALA A 10 -2.695 4.216 -15.558 1.00 1.13 O ATOM 174 CB ALA A 10 -4.244 3.405 -13.470 1.00 40.44 C ATOM 0 H ALA A 10 -3.601 0.970 -13.887 1.00 75.54 H new ATOM 0 HA ALA A 10 -5.373 2.891 -15.212 1.00 61.31 H new ATOM 0 HB1 ALA A 10 -4.338 4.480 -13.625 1.00 40.44 H new ATOM 0 HB2 ALA A 10 -5.026 3.067 -12.790 1.00 40.44 H new ATOM 0 HB3 ALA A 10 -3.268 3.185 -13.038 1.00 40.44 H new ATOM 180 N LEU A 11 -3.198 2.489 -16.909 1.00 60.20 N ATOM 181 CA LEU A 11 -2.239 2.873 -17.939 1.00 23.12 C ATOM 182 C LEU A 11 -2.272 1.893 -19.107 1.00 72.21 C ATOM 183 O LEU A 11 -2.052 2.274 -20.257 1.00 71.40 O ATOM 184 CB LEU A 11 -0.828 2.936 -17.351 1.00 63.32 C ATOM 185 CG LEU A 11 -0.027 4.201 -17.661 1.00 53.21 C ATOM 186 CD1 LEU A 11 -0.074 5.164 -16.484 1.00 64.54 C ATOM 187 CD2 LEU A 11 1.412 3.850 -18.009 1.00 51.10 C ATOM 0 H LEU A 11 -3.729 1.645 -17.122 1.00 60.20 H new ATOM 0 HA LEU A 11 -2.517 3.860 -18.309 1.00 23.12 H new ATOM 0 HB2 LEU A 11 -0.902 2.833 -16.268 1.00 63.32 H new ATOM 0 HB3 LEU A 11 -0.266 2.076 -17.715 1.00 63.32 H new ATOM 0 HG LEU A 11 -0.478 4.691 -18.524 1.00 53.21 H new ATOM 0 HD11 LEU A 11 0.501 6.058 -16.723 1.00 64.54 H new ATOM 0 HD12 LEU A 11 -1.109 5.441 -16.282 1.00 64.54 H new ATOM 0 HD13 LEU A 11 0.351 4.683 -15.603 1.00 64.54 H new ATOM 0 HD21 LEU A 11 1.967 4.763 -18.227 1.00 51.10 H new ATOM 0 HD22 LEU A 11 1.875 3.336 -17.167 1.00 51.10 H new ATOM 0 HD23 LEU A 11 1.427 3.199 -18.883 1.00 51.10 H new ATOM 199 N PHE A 12 -2.551 0.629 -18.805 1.00 11.23 N ATOM 200 CA PHE A 12 -2.615 -0.406 -19.830 1.00 10.01 C ATOM 201 C PHE A 12 -4.032 -0.541 -20.379 1.00 34.24 C ATOM 202 O PHE A 12 -4.258 -1.206 -21.389 1.00 30.33 O ATOM 203 CB PHE A 12 -2.146 -1.747 -19.261 1.00 13.32 C ATOM 204 CG PHE A 12 -0.991 -2.345 -20.011 1.00 60.31 C ATOM 205 CD1 PHE A 12 -1.006 -2.412 -21.395 1.00 12.31 C ATOM 206 CD2 PHE A 12 0.110 -2.842 -19.332 1.00 61.24 C ATOM 207 CE1 PHE A 12 0.055 -2.962 -22.089 1.00 4.45 C ATOM 208 CE2 PHE A 12 1.175 -3.393 -20.021 1.00 12.35 C ATOM 209 CZ PHE A 12 1.147 -3.454 -21.400 1.00 51.31 C ATOM 0 H PHE A 12 -2.736 0.297 -17.859 1.00 11.23 H new ATOM 0 HA PHE A 12 -1.954 -0.115 -20.647 1.00 10.01 H new ATOM 0 HB2 PHE A 12 -1.860 -1.610 -18.218 1.00 13.32 H new ATOM 0 HB3 PHE A 12 -2.980 -2.449 -19.273 1.00 13.32 H new ATOM 0 HD1 PHE A 12 -1.858 -2.030 -21.938 1.00 12.31 H new ATOM 0 HD2 PHE A 12 0.137 -2.799 -18.253 1.00 61.24 H new ATOM 0 HE1 PHE A 12 0.031 -3.007 -23.168 1.00 4.45 H new ATOM 0 HE2 PHE A 12 2.028 -3.775 -19.481 1.00 12.35 H new ATOM 0 HZ PHE A 12 1.977 -3.886 -21.939 1.00 51.31 H new ATOM 219 N GLY A 13 -4.985 0.095 -19.704 1.00 13.03 N ATOM 220 CA GLY A 13 -6.369 0.033 -20.137 1.00 42.13 C ATOM 221 C GLY A 13 -7.012 1.403 -20.220 1.00 14.05 C ATOM 222 O GLY A 13 -8.184 1.526 -20.577 1.00 12.24 O ATOM 0 H GLY A 13 -4.823 0.652 -18.865 1.00 13.03 H new ATOM 0 HA2 GLY A 13 -6.420 -0.449 -21.114 1.00 42.13 H new ATOM 0 HA3 GLY A 13 -6.936 -0.590 -19.445 1.00 42.13 H new ATOM 226 N VAL A 14 -6.246 2.437 -19.887 1.00 25.54 N ATOM 227 CA VAL A 14 -6.748 3.805 -19.924 1.00 20.31 C ATOM 228 C VAL A 14 -6.546 4.427 -21.301 1.00 11.01 C ATOM 229 O VAL A 14 -7.203 5.407 -21.654 1.00 0.43 O ATOM 230 CB VAL A 14 -6.055 4.686 -18.868 1.00 10.03 C ATOM 231 CG1 VAL A 14 -6.625 6.096 -18.892 1.00 4.31 C ATOM 232 CG2 VAL A 14 -6.195 4.069 -17.484 1.00 55.14 C ATOM 0 H VAL A 14 -5.274 2.353 -19.588 1.00 25.54 H new ATOM 0 HA VAL A 14 -7.814 3.757 -19.703 1.00 20.31 H new ATOM 0 HB VAL A 14 -4.994 4.745 -19.109 1.00 10.03 H new ATOM 0 HG11 VAL A 14 -6.123 6.704 -18.139 1.00 4.31 H new ATOM 0 HG12 VAL A 14 -6.468 6.535 -19.877 1.00 4.31 H new ATOM 0 HG13 VAL A 14 -7.693 6.060 -18.677 1.00 4.31 H new ATOM 0 HG21 VAL A 14 -5.699 4.705 -16.750 1.00 55.14 H new ATOM 0 HG22 VAL A 14 -7.251 3.978 -17.231 1.00 55.14 H new ATOM 0 HG23 VAL A 14 -5.735 3.081 -17.478 1.00 55.14 H new ATOM 242 N LEU A 15 -5.634 3.851 -22.076 1.00 43.30 N ATOM 243 CA LEU A 15 -5.345 4.349 -23.417 1.00 23.24 C ATOM 244 C LEU A 15 -6.042 3.499 -24.475 1.00 5.44 C ATOM 245 O LEU A 15 -5.951 3.780 -25.669 1.00 71.10 O ATOM 246 CB LEU A 15 -3.835 4.356 -23.665 1.00 13.02 C ATOM 247 CG LEU A 15 -3.059 3.158 -23.117 1.00 73.54 C ATOM 248 CD1 LEU A 15 -3.535 1.870 -23.771 1.00 75.42 C ATOM 249 CD2 LEU A 15 -1.565 3.346 -23.333 1.00 2.30 C ATOM 0 H LEU A 15 -5.082 3.039 -21.800 1.00 43.30 H new ATOM 0 HA LEU A 15 -5.724 5.369 -23.489 1.00 23.24 H new ATOM 0 HB2 LEU A 15 -3.664 4.413 -24.740 1.00 13.02 H new ATOM 0 HB3 LEU A 15 -3.419 5.264 -23.227 1.00 13.02 H new ATOM 0 HG LEU A 15 -3.245 3.089 -22.045 1.00 73.54 H new ATOM 0 HD11 LEU A 15 -2.972 1.028 -23.369 1.00 75.42 H new ATOM 0 HD12 LEU A 15 -4.596 1.728 -23.565 1.00 75.42 H new ATOM 0 HD13 LEU A 15 -3.379 1.930 -24.848 1.00 75.42 H new ATOM 0 HD21 LEU A 15 -1.029 2.484 -22.937 1.00 2.30 H new ATOM 0 HD22 LEU A 15 -1.361 3.442 -24.399 1.00 2.30 H new ATOM 0 HD23 LEU A 15 -1.233 4.248 -22.818 1.00 2.30 H new ATOM 261 N GLY A 16 -6.739 2.460 -24.027 1.00 32.24 N ATOM 262 CA GLY A 16 -7.443 1.587 -24.947 1.00 73.45 C ATOM 263 C GLY A 16 -8.411 2.341 -25.837 1.00 12.51 C ATOM 264 O GLY A 16 -8.818 1.843 -26.886 1.00 12.21 O ATOM 0 H GLY A 16 -6.829 2.207 -23.043 1.00 32.24 H new ATOM 0 HA2 GLY A 16 -6.719 1.059 -25.568 1.00 73.45 H new ATOM 0 HA3 GLY A 16 -7.988 0.832 -24.381 1.00 73.45 H new ATOM 268 N ALA A 17 -8.782 3.546 -25.416 1.00 52.44 N ATOM 269 CA ALA A 17 -9.708 4.371 -26.182 1.00 51.24 C ATOM 270 C ALA A 17 -9.017 5.620 -26.718 1.00 45.22 C ATOM 271 O ALA A 17 -9.629 6.431 -27.413 1.00 21.50 O ATOM 272 CB ALA A 17 -10.906 4.755 -25.326 1.00 23.01 C ATOM 0 H ALA A 17 -8.455 3.972 -24.549 1.00 52.44 H new ATOM 0 HA ALA A 17 -10.056 3.786 -27.034 1.00 51.24 H new ATOM 0 HB1 ALA A 17 -11.589 5.371 -25.911 1.00 23.01 H new ATOM 0 HB2 ALA A 17 -11.422 3.853 -24.997 1.00 23.01 H new ATOM 0 HB3 ALA A 17 -10.566 5.316 -24.456 1.00 23.01 H new ATOM 278 N ALA A 18 -7.737 5.770 -26.390 1.00 34.42 N ATOM 279 CA ALA A 18 -6.963 6.919 -26.839 1.00 44.43 C ATOM 280 C ALA A 18 -6.176 6.591 -28.104 1.00 12.10 C ATOM 281 O ALA A 18 -6.061 7.420 -29.008 1.00 64.42 O ATOM 282 CB ALA A 18 -6.023 7.386 -25.737 1.00 62.04 C ATOM 0 H ALA A 18 -7.215 5.109 -25.815 1.00 34.42 H new ATOM 0 HA ALA A 18 -7.659 7.725 -27.074 1.00 44.43 H new ATOM 0 HB1 ALA A 18 -5.451 8.245 -26.087 1.00 62.04 H new ATOM 0 HB2 ALA A 18 -6.604 7.670 -24.859 1.00 62.04 H new ATOM 0 HB3 ALA A 18 -5.340 6.578 -25.475 1.00 62.04 H new ATOM 288 N LEU A 19 -5.637 5.379 -28.161 1.00 63.43 N ATOM 289 CA LEU A 19 -4.860 4.941 -29.316 1.00 21.41 C ATOM 290 C LEU A 19 -5.720 4.119 -30.271 1.00 51.41 C ATOM 291 O LEU A 19 -5.401 3.990 -31.453 1.00 52.04 O ATOM 292 CB LEU A 19 -3.654 4.117 -28.861 1.00 61.21 C ATOM 293 CG LEU A 19 -2.282 4.753 -29.088 1.00 12.30 C ATOM 294 CD1 LEU A 19 -1.878 5.592 -27.886 1.00 2.41 C ATOM 295 CD2 LEU A 19 -1.238 3.683 -29.369 1.00 44.25 C ATOM 0 H LEU A 19 -5.723 4.682 -27.422 1.00 63.43 H new ATOM 0 HA LEU A 19 -4.509 5.828 -29.844 1.00 21.41 H new ATOM 0 HB2 LEU A 19 -3.763 3.907 -27.797 1.00 61.21 H new ATOM 0 HB3 LEU A 19 -3.678 3.158 -29.379 1.00 61.21 H new ATOM 0 HG LEU A 19 -2.345 5.407 -29.957 1.00 12.30 H new ATOM 0 HD11 LEU A 19 -0.899 6.037 -28.065 1.00 2.41 H new ATOM 0 HD12 LEU A 19 -2.613 6.382 -27.730 1.00 2.41 H new ATOM 0 HD13 LEU A 19 -1.832 4.959 -27.000 1.00 2.41 H new ATOM 0 HD21 LEU A 19 -0.268 4.154 -29.528 1.00 44.25 H new ATOM 0 HD22 LEU A 19 -1.176 3.003 -28.519 1.00 44.25 H new ATOM 0 HD23 LEU A 19 -1.521 3.124 -30.261 1.00 44.25 H new ATOM 307 N ILE A 20 -6.812 3.569 -29.751 1.00 61.12 N ATOM 308 CA ILE A 20 -7.719 2.764 -30.559 1.00 34.51 C ATOM 309 C ILE A 20 -9.102 3.402 -30.634 1.00 40.34 C ATOM 310 O ILE A 20 -9.861 3.156 -31.571 1.00 44.42 O ATOM 311 CB ILE A 20 -7.856 1.336 -29.998 1.00 21.23 C ATOM 312 CG1 ILE A 20 -6.477 0.761 -29.665 1.00 54.11 C ATOM 313 CG2 ILE A 20 -8.582 0.443 -30.993 1.00 21.22 C ATOM 314 CD1 ILE A 20 -6.218 0.633 -28.180 1.00 54.23 C ATOM 0 H ILE A 20 -7.090 3.666 -28.774 1.00 61.12 H new ATOM 0 HA ILE A 20 -7.289 2.714 -31.559 1.00 34.51 H new ATOM 0 HB ILE A 20 -8.443 1.377 -29.081 1.00 21.23 H new ATOM 0 HG12 ILE A 20 -6.380 -0.221 -30.128 1.00 54.11 H new ATOM 0 HG13 ILE A 20 -5.710 1.398 -30.106 1.00 54.11 H new ATOM 0 HG21 ILE A 20 -8.671 -0.563 -30.582 1.00 21.22 H new ATOM 0 HG22 ILE A 20 -9.577 0.846 -31.185 1.00 21.22 H new ATOM 0 HG23 ILE A 20 -8.019 0.405 -31.926 1.00 21.22 H new ATOM 0 HD11 ILE A 20 -5.223 0.219 -28.019 1.00 54.23 H new ATOM 0 HD12 ILE A 20 -6.282 1.616 -27.713 1.00 54.23 H new ATOM 0 HD13 ILE A 20 -6.962 -0.028 -27.737 1.00 54.23 H new ATOM 326 N GLY A 21 -9.423 4.226 -29.641 1.00 44.11 N ATOM 327 CA GLY A 21 -10.713 4.889 -29.615 1.00 10.52 C ATOM 328 C GLY A 21 -10.686 6.239 -30.305 1.00 64.42 C ATOM 329 O GLY A 21 -11.560 7.076 -30.082 1.00 23.53 O ATOM 0 H GLY A 21 -8.812 4.446 -28.854 1.00 44.11 H new ATOM 0 HA2 GLY A 21 -11.455 4.253 -30.098 1.00 10.52 H new ATOM 0 HA3 GLY A 21 -11.030 5.020 -28.580 1.00 10.52 H new ATOM 333 N ALA A 22 -9.678 6.451 -31.145 1.00 52.34 N ATOM 334 CA ALA A 22 -9.541 7.708 -31.871 1.00 4.13 C ATOM 335 C ALA A 22 -8.829 7.498 -33.203 1.00 54.02 C ATOM 336 O ALA A 22 -9.320 7.917 -34.252 1.00 72.30 O ATOM 337 CB ALA A 22 -8.791 8.726 -31.025 1.00 3.33 C ATOM 0 H ALA A 22 -8.945 5.769 -31.339 1.00 52.34 H new ATOM 0 HA ALA A 22 -10.541 8.090 -32.079 1.00 4.13 H new ATOM 0 HB1 ALA A 22 -8.696 9.660 -31.579 1.00 3.33 H new ATOM 0 HB2 ALA A 22 -9.340 8.907 -30.101 1.00 3.33 H new ATOM 0 HB3 ALA A 22 -7.799 8.342 -30.788 1.00 3.33 H new ATOM 343 N ILE A 23 -7.671 6.848 -33.154 1.00 54.44 N ATOM 344 CA ILE A 23 -6.894 6.583 -34.358 1.00 44.12 C ATOM 345 C ILE A 23 -7.668 5.699 -35.329 1.00 71.43 C ATOM 346 O ILE A 23 -7.452 5.751 -36.540 1.00 22.54 O ATOM 347 CB ILE A 23 -5.551 5.906 -34.023 1.00 74.14 C ATOM 348 CG1 ILE A 23 -4.793 6.720 -32.973 1.00 63.41 C ATOM 349 CG2 ILE A 23 -4.712 5.742 -35.282 1.00 35.11 C ATOM 350 CD1 ILE A 23 -4.506 8.142 -33.402 1.00 22.42 C ATOM 0 H ILE A 23 -7.251 6.496 -32.294 1.00 54.44 H new ATOM 0 HA ILE A 23 -6.699 7.548 -34.826 1.00 44.12 H new ATOM 0 HB ILE A 23 -5.752 4.916 -33.613 1.00 74.14 H new ATOM 0 HG12 ILE A 23 -5.373 6.738 -32.050 1.00 63.41 H new ATOM 0 HG13 ILE A 23 -3.851 6.220 -32.748 1.00 63.41 H new ATOM 0 HG21 ILE A 23 -3.766 5.262 -35.029 1.00 35.11 H new ATOM 0 HG22 ILE A 23 -5.251 5.125 -36.001 1.00 35.11 H new ATOM 0 HG23 ILE A 23 -4.517 6.721 -35.719 1.00 35.11 H new ATOM 0 HD11 ILE A 23 -3.967 8.660 -32.609 1.00 22.42 H new ATOM 0 HD12 ILE A 23 -3.899 8.133 -34.308 1.00 22.42 H new ATOM 0 HD13 ILE A 23 -5.445 8.659 -33.599 1.00 22.42 H new ATOM 362 N ALA A 24 -8.573 4.888 -34.790 1.00 40.21 N ATOM 363 CA ALA A 24 -9.383 3.995 -35.609 1.00 50.01 C ATOM 364 C ALA A 24 -8.507 3.125 -36.504 1.00 21.12 C ATOM 365 O ALA A 24 -8.515 3.246 -37.729 1.00 11.41 O ATOM 366 CB ALA A 24 -10.367 4.796 -36.449 1.00 0.12 C ATOM 0 H ALA A 24 -8.763 4.831 -33.790 1.00 40.21 H new ATOM 0 HA ALA A 24 -9.942 3.338 -34.942 1.00 50.01 H new ATOM 0 HB1 ALA A 24 -10.965 4.116 -37.056 1.00 0.12 H new ATOM 0 HB2 ALA A 24 -11.022 5.370 -35.794 1.00 0.12 H new ATOM 0 HB3 ALA A 24 -9.819 5.477 -37.100 1.00 0.12 H new ATOM 372 N PRO A 25 -7.731 2.226 -35.880 1.00 34.21 N ATOM 373 CA PRO A 25 -6.835 1.318 -36.601 1.00 64.22 C ATOM 374 C PRO A 25 -7.595 0.259 -37.392 1.00 33.33 C ATOM 375 O PRO A 25 -7.408 -0.940 -37.184 1.00 23.21 O ATOM 376 CB PRO A 25 -6.016 0.666 -35.484 1.00 32.11 C ATOM 377 CG PRO A 25 -6.886 0.751 -34.278 1.00 14.13 C ATOM 378 CD PRO A 25 -7.671 2.026 -34.422 1.00 63.02 C ATOM 0 HA PRO A 25 -6.231 1.844 -37.340 1.00 64.22 H new ATOM 0 HB2 PRO A 25 -5.772 -0.369 -35.724 1.00 32.11 H new ATOM 0 HB3 PRO A 25 -5.072 1.188 -35.329 1.00 32.11 H new ATOM 0 HG2 PRO A 25 -7.550 -0.111 -34.214 1.00 14.13 H new ATOM 0 HG3 PRO A 25 -6.289 0.761 -33.366 1.00 14.13 H new ATOM 0 HD2 PRO A 25 -8.667 1.936 -33.987 1.00 63.02 H new ATOM 0 HD3 PRO A 25 -7.179 2.860 -33.922 1.00 63.02 H new ATOM 386 N LYS A 26 -8.454 0.709 -38.300 1.00 35.41 N ATOM 387 CA LYS A 26 -9.243 -0.200 -39.124 1.00 11.21 C ATOM 388 C LYS A 26 -10.224 0.573 -40.000 1.00 43.02 C ATOM 389 O LYS A 26 -10.272 0.380 -41.215 1.00 71.02 O ATOM 390 CB LYS A 26 -10.004 -1.192 -38.241 1.00 41.31 C ATOM 391 CG LYS A 26 -10.657 -0.550 -37.029 1.00 23.42 C ATOM 392 CD LYS A 26 -11.164 -1.596 -36.050 1.00 72.22 C ATOM 393 CE LYS A 26 -12.584 -2.029 -36.384 1.00 23.14 C ATOM 394 NZ LYS A 26 -12.919 -3.346 -35.776 1.00 31.45 N ATOM 0 H LYS A 26 -8.622 1.698 -38.484 1.00 35.41 H new ATOM 0 HA LYS A 26 -8.559 -0.749 -39.771 1.00 11.21 H new ATOM 0 HB2 LYS A 26 -10.771 -1.684 -38.839 1.00 41.31 H new ATOM 0 HB3 LYS A 26 -9.316 -1.968 -37.905 1.00 41.31 H new ATOM 0 HG2 LYS A 26 -9.939 0.100 -36.529 1.00 23.42 H new ATOM 0 HG3 LYS A 26 -11.486 0.080 -37.352 1.00 23.42 H new ATOM 0 HD2 LYS A 26 -10.504 -2.463 -36.068 1.00 72.22 H new ATOM 0 HD3 LYS A 26 -11.134 -1.194 -35.037 1.00 72.22 H new ATOM 0 HE2 LYS A 26 -13.287 -1.275 -36.028 1.00 23.14 H new ATOM 0 HE3 LYS A 26 -12.701 -2.088 -37.466 1.00 23.14 H new ATOM 0 HZ1 LYS A 26 -13.894 -3.606 -36.027 1.00 31.45 H new ATOM 0 HZ2 LYS A 26 -12.265 -4.070 -36.135 1.00 31.45 H new ATOM 0 HZ3 LYS A 26 -12.832 -3.283 -34.742 1.00 31.45 H new ATOM 408 N LYS A 27 -11.003 1.450 -39.376 1.00 72.25 N ATOM 409 CA LYS A 27 -11.981 2.255 -40.099 1.00 71.40 C ATOM 410 C LYS A 27 -12.782 1.394 -41.071 1.00 43.45 C ATOM 411 O LYS A 27 -13.826 0.847 -40.716 1.00 62.23 O ATOM 412 CB LYS A 27 -11.282 3.384 -40.858 1.00 5.51 C ATOM 413 CG LYS A 27 -10.205 4.086 -40.048 1.00 21.21 C ATOM 414 CD LYS A 27 -9.796 5.403 -40.686 1.00 70.20 C ATOM 415 CE LYS A 27 -9.973 6.567 -39.723 1.00 43.14 C ATOM 416 NZ LYS A 27 -9.772 7.880 -40.398 1.00 24.44 N ATOM 0 H LYS A 27 -10.976 1.622 -38.371 1.00 72.25 H new ATOM 0 HA LYS A 27 -12.669 2.686 -39.371 1.00 71.40 H new ATOM 0 HB2 LYS A 27 -10.836 2.978 -41.766 1.00 5.51 H new ATOM 0 HB3 LYS A 27 -12.027 4.117 -41.169 1.00 5.51 H new ATOM 0 HG2 LYS A 27 -10.570 4.268 -39.037 1.00 21.21 H new ATOM 0 HG3 LYS A 27 -9.334 3.437 -39.960 1.00 21.21 H new ATOM 0 HD2 LYS A 27 -8.755 5.347 -41.003 1.00 70.20 H new ATOM 0 HD3 LYS A 27 -10.393 5.576 -41.581 1.00 70.20 H new ATOM 0 HE2 LYS A 27 -10.972 6.531 -39.289 1.00 43.14 H new ATOM 0 HE3 LYS A 27 -9.264 6.469 -38.900 1.00 43.14 H new ATOM 0 HZ1 LYS A 27 -9.901 8.648 -39.709 1.00 24.44 H new ATOM 0 HZ2 LYS A 27 -8.810 7.925 -40.790 1.00 24.44 H new ATOM 0 HZ3 LYS A 27 -10.465 7.985 -41.167 1.00 24.44 H new TER 430 LYS A 27