USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=2 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+ 180:sc= 0 (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 57:sc= 0.957 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 -0.668 -0.740 -2.034 1.00 0.05 N ATOM 2 CA LYS A 1 -0.257 0.087 -0.905 1.00 70.11 C ATOM 3 C LYS A 1 -0.439 1.568 -1.221 1.00 60.01 C ATOM 4 O LYS A 1 -1.335 2.222 -0.687 1.00 72.02 O ATOM 5 CB LYS A 1 1.204 -0.193 -0.546 1.00 61.25 C ATOM 6 CG LYS A 1 1.378 -0.901 0.786 1.00 64.21 C ATOM 7 CD LYS A 1 1.591 -2.394 0.600 1.00 35.35 C ATOM 8 CE LYS A 1 3.052 -2.721 0.333 1.00 11.24 C ATOM 9 NZ LYS A 1 3.256 -4.171 0.064 1.00 21.14 N ATOM 0 H1 LYS A 1 -0.535 -1.744 -1.796 1.00 0.05 H new ATOM 0 H2 LYS A 1 -1.671 -0.564 -2.246 1.00 0.05 H new ATOM 0 H3 LYS A 1 -0.091 -0.503 -2.866 1.00 0.05 H new ATOM 0 HA LYS A 1 -0.889 -0.165 -0.053 1.00 70.11 H new ATOM 0 HB2 LYS A 1 1.653 -0.800 -1.332 1.00 61.25 H new ATOM 0 HB3 LYS A 1 1.750 0.750 -0.521 1.00 61.25 H new ATOM 0 HG2 LYS A 1 2.229 -0.475 1.317 1.00 64.21 H new ATOM 0 HG3 LYS A 1 0.498 -0.733 1.406 1.00 64.21 H new ATOM 0 HD2 LYS A 1 1.256 -2.924 1.492 1.00 35.35 H new ATOM 0 HD3 LYS A 1 0.980 -2.749 -0.230 1.00 35.35 H new ATOM 0 HE2 LYS A 1 3.404 -2.141 -0.520 1.00 11.24 H new ATOM 0 HE3 LYS A 1 3.654 -2.423 1.192 1.00 11.24 H new ATOM 0 HZ1 LYS A 1 4.265 -4.353 -0.113 1.00 21.14 H new ATOM 0 HZ2 LYS A 1 2.944 -4.724 0.888 1.00 21.14 H new ATOM 0 HZ3 LYS A 1 2.702 -4.450 -0.771 1.00 21.14 H new ATOM 23 N LYS A 2 0.416 2.092 -2.093 1.00 72.53 N ATOM 24 CA LYS A 2 0.348 3.495 -2.483 1.00 63.24 C ATOM 25 C LYS A 2 -1.060 3.866 -2.937 1.00 42.40 C ATOM 26 O LYS A 2 -1.841 3.004 -3.341 1.00 21.21 O ATOM 27 CB LYS A 2 1.349 3.782 -3.605 1.00 3.43 C ATOM 28 CG LYS A 2 1.042 3.048 -4.898 1.00 34.30 C ATOM 29 CD LYS A 2 2.016 1.906 -5.136 1.00 40.43 C ATOM 30 CE LYS A 2 1.607 1.066 -6.336 1.00 32.51 C ATOM 31 NZ LYS A 2 2.782 0.431 -6.995 1.00 34.42 N ATOM 0 H LYS A 2 1.165 1.565 -2.543 1.00 72.53 H new ATOM 0 HA LYS A 2 0.602 4.101 -1.613 1.00 63.24 H new ATOM 0 HB2 LYS A 2 1.364 4.854 -3.801 1.00 3.43 H new ATOM 0 HB3 LYS A 2 2.348 3.505 -3.268 1.00 3.43 H new ATOM 0 HG2 LYS A 2 0.025 2.658 -4.863 1.00 34.30 H new ATOM 0 HG3 LYS A 2 1.088 3.746 -5.734 1.00 34.30 H new ATOM 0 HD2 LYS A 2 3.017 2.307 -5.295 1.00 40.43 H new ATOM 0 HD3 LYS A 2 2.063 1.275 -4.248 1.00 40.43 H new ATOM 0 HE2 LYS A 2 0.908 0.293 -6.017 1.00 32.51 H new ATOM 0 HE3 LYS A 2 1.082 1.693 -7.056 1.00 32.51 H new ATOM 0 HZ1 LYS A 2 2.461 -0.133 -7.808 1.00 34.42 H new ATOM 0 HZ2 LYS A 2 3.437 1.169 -7.322 1.00 34.42 H new ATOM 0 HZ3 LYS A 2 3.269 -0.188 -6.315 1.00 34.42 H new ATOM 45 N LEU A 3 -1.378 5.154 -2.869 1.00 44.42 N ATOM 46 CA LEU A 3 -2.692 5.641 -3.275 1.00 21.43 C ATOM 47 C LEU A 3 -2.566 6.741 -4.324 1.00 22.51 C ATOM 48 O LEU A 3 -2.958 6.561 -5.477 1.00 32.53 O ATOM 49 CB LEU A 3 -3.461 6.164 -2.060 1.00 43.23 C ATOM 50 CG LEU A 3 -4.484 5.206 -1.450 1.00 11.13 C ATOM 51 CD1 LEU A 3 -5.672 5.028 -2.383 1.00 24.10 C ATOM 52 CD2 LEU A 3 -3.839 3.863 -1.141 1.00 74.45 C ATOM 0 H LEU A 3 -0.744 5.880 -2.536 1.00 44.42 H new ATOM 0 HA LEU A 3 -3.241 4.808 -3.714 1.00 21.43 H new ATOM 0 HB2 LEU A 3 -2.741 6.434 -1.288 1.00 43.23 H new ATOM 0 HB3 LEU A 3 -3.977 7.080 -2.349 1.00 43.23 H new ATOM 0 HG LEU A 3 -4.844 5.636 -0.516 1.00 11.13 H new ATOM 0 HD11 LEU A 3 -6.390 4.343 -1.932 1.00 24.10 H new ATOM 0 HD12 LEU A 3 -6.149 5.993 -2.553 1.00 24.10 H new ATOM 0 HD13 LEU A 3 -5.330 4.620 -3.334 1.00 24.10 H new ATOM 0 HD21 LEU A 3 -4.582 3.194 -0.707 1.00 74.45 H new ATOM 0 HD22 LEU A 3 -3.450 3.426 -2.061 1.00 74.45 H new ATOM 0 HD23 LEU A 3 -3.022 4.006 -0.433 1.00 74.45 H new ATOM 64 N SER A 4 -2.014 7.879 -3.917 1.00 3.12 N ATOM 65 CA SER A 4 -1.837 9.009 -4.821 1.00 40.23 C ATOM 66 C SER A 4 -1.168 10.179 -4.105 1.00 74.32 C ATOM 67 O SER A 4 0.011 10.460 -4.321 1.00 11.24 O ATOM 68 CB SER A 4 -3.187 9.450 -5.391 1.00 62.41 C ATOM 69 OG SER A 4 -3.390 8.919 -6.689 1.00 42.34 O ATOM 0 H SER A 4 -1.681 8.043 -2.967 1.00 3.12 H new ATOM 0 HA SER A 4 -1.192 8.690 -5.639 1.00 40.23 H new ATOM 0 HB2 SER A 4 -3.989 9.121 -4.730 1.00 62.41 H new ATOM 0 HB3 SER A 4 -3.231 10.538 -5.429 1.00 62.41 H new ATOM 0 HG SER A 4 -3.316 7.942 -6.658 1.00 42.34 H new ATOM 75 N ILE A 5 -1.930 10.856 -3.253 1.00 74.00 N ATOM 76 CA ILE A 5 -1.412 11.994 -2.504 1.00 54.22 C ATOM 77 C ILE A 5 -1.656 11.825 -1.008 1.00 53.04 C ATOM 78 O ILE A 5 -1.859 12.802 -0.287 1.00 54.25 O ATOM 79 CB ILE A 5 -2.054 13.314 -2.971 1.00 44.33 C ATOM 80 CG1 ILE A 5 -3.579 13.200 -2.952 1.00 13.52 C ATOM 81 CG2 ILE A 5 -1.562 13.678 -4.364 1.00 40.04 C ATOM 82 CD1 ILE A 5 -4.286 14.529 -3.106 1.00 73.24 C ATOM 0 H ILE A 5 -2.908 10.636 -3.064 1.00 74.00 H new ATOM 0 HA ILE A 5 -0.339 12.034 -2.693 1.00 54.22 H new ATOM 0 HB ILE A 5 -1.760 14.107 -2.284 1.00 44.33 H new ATOM 0 HG12 ILE A 5 -3.896 12.534 -3.755 1.00 13.52 H new ATOM 0 HG13 ILE A 5 -3.889 12.739 -2.014 1.00 13.52 H new ATOM 0 HG21 ILE A 5 -2.024 14.613 -4.680 1.00 40.04 H new ATOM 0 HG22 ILE A 5 -0.479 13.796 -4.348 1.00 40.04 H new ATOM 0 HG23 ILE A 5 -1.830 12.886 -5.063 1.00 40.04 H new ATOM 0 HD11 ILE A 5 -5.364 14.372 -3.084 1.00 73.24 H new ATOM 0 HD12 ILE A 5 -3.999 15.191 -2.289 1.00 73.24 H new ATOM 0 HD13 ILE A 5 -4.005 14.983 -4.056 1.00 73.24 H new ATOM 94 N TYR A 6 -1.633 10.579 -0.548 1.00 50.22 N ATOM 95 CA TYR A 6 -1.852 10.281 0.862 1.00 11.22 C ATOM 96 C TYR A 6 -1.225 8.943 1.240 1.00 31.30 C ATOM 97 O TYR A 6 -1.648 8.296 2.197 1.00 32.43 O ATOM 98 CB TYR A 6 -3.349 10.262 1.174 1.00 34.14 C ATOM 99 CG TYR A 6 -3.676 10.656 2.597 1.00 35.21 C ATOM 100 CD1 TYR A 6 -3.434 11.945 3.055 1.00 52.33 C ATOM 101 CD2 TYR A 6 -4.227 9.739 3.484 1.00 63.31 C ATOM 102 CE1 TYR A 6 -3.731 12.310 4.354 1.00 63.32 C ATOM 103 CE2 TYR A 6 -4.528 10.095 4.784 1.00 23.32 C ATOM 104 CZ TYR A 6 -4.278 11.381 5.215 1.00 43.05 C ATOM 105 OH TYR A 6 -4.575 11.739 6.510 1.00 41.14 O ATOM 0 H TYR A 6 -1.465 9.759 -1.131 1.00 50.22 H new ATOM 0 HA TYR A 6 -1.375 11.064 1.451 1.00 11.22 H new ATOM 0 HB2 TYR A 6 -3.863 10.939 0.491 1.00 34.14 H new ATOM 0 HB3 TYR A 6 -3.739 9.262 0.984 1.00 34.14 H new ATOM 0 HD1 TYR A 6 -3.006 12.675 2.384 1.00 52.33 H new ATOM 0 HD2 TYR A 6 -4.423 8.731 3.151 1.00 63.31 H new ATOM 0 HE1 TYR A 6 -3.536 13.317 4.693 1.00 63.32 H new ATOM 0 HE2 TYR A 6 -4.957 9.370 5.460 1.00 23.32 H new ATOM 0 HH TYR A 6 -4.954 10.969 6.983 1.00 41.14 H new ATOM 115 N GLU A 7 -0.213 8.535 0.480 1.00 12.23 N ATOM 116 CA GLU A 7 0.473 7.274 0.735 1.00 74.21 C ATOM 117 C GLU A 7 1.600 7.055 -0.270 1.00 72.21 C ATOM 118 O GLU A 7 2.641 6.489 0.063 1.00 44.21 O ATOM 119 CB GLU A 7 -0.516 6.108 0.671 1.00 74.03 C ATOM 120 CG GLU A 7 -0.850 5.517 2.030 1.00 23.03 C ATOM 121 CD GLU A 7 -2.336 5.547 2.331 1.00 4.10 C ATOM 122 OE1 GLU A 7 -3.114 4.988 1.530 1.00 42.33 O ATOM 123 OE2 GLU A 7 -2.720 6.129 3.367 1.00 53.14 O ATOM 0 H GLU A 7 0.149 9.059 -0.316 1.00 12.23 H new ATOM 0 HA GLU A 7 0.905 7.320 1.735 1.00 74.21 H new ATOM 0 HB2 GLU A 7 -1.436 6.449 0.197 1.00 74.03 H new ATOM 0 HB3 GLU A 7 -0.101 5.325 0.036 1.00 74.03 H new ATOM 0 HG2 GLU A 7 -0.496 4.487 2.071 1.00 23.03 H new ATOM 0 HG3 GLU A 7 -0.315 6.069 2.803 1.00 23.03 H new ATOM 130 N ARG A 8 1.383 7.506 -1.501 1.00 50.31 N ATOM 131 CA ARG A 8 2.379 7.358 -2.556 1.00 11.54 C ATOM 132 C ARG A 8 3.530 8.340 -2.357 1.00 64.12 C ATOM 133 O ARG A 8 4.621 8.150 -2.895 1.00 44.10 O ATOM 134 CB ARG A 8 1.737 7.579 -3.927 1.00 24.22 C ATOM 135 CG ARG A 8 2.735 7.576 -5.073 1.00 41.14 C ATOM 136 CD ARG A 8 3.544 6.289 -5.105 1.00 72.33 C ATOM 137 NE ARG A 8 3.549 5.678 -6.432 1.00 42.51 N ATOM 138 CZ ARG A 8 4.261 6.144 -7.452 1.00 44.02 C ATOM 139 NH1 ARG A 8 5.022 7.219 -7.298 1.00 40.01 N ATOM 140 NH2 ARG A 8 4.214 5.534 -8.629 1.00 61.44 N ATOM 0 H ARG A 8 0.527 7.977 -1.793 1.00 50.31 H new ATOM 0 HA ARG A 8 2.776 6.344 -2.508 1.00 11.54 H new ATOM 0 HB2 ARG A 8 0.994 6.800 -4.101 1.00 24.22 H new ATOM 0 HB3 ARG A 8 1.206 8.531 -3.921 1.00 24.22 H new ATOM 0 HG2 ARG A 8 2.206 7.698 -6.018 1.00 41.14 H new ATOM 0 HG3 ARG A 8 3.408 8.428 -4.973 1.00 41.14 H new ATOM 0 HD2 ARG A 8 4.569 6.497 -4.798 1.00 72.33 H new ATOM 0 HD3 ARG A 8 3.132 5.584 -4.383 1.00 72.33 H new ATOM 0 HE ARG A 8 2.975 4.849 -6.583 1.00 42.51 H new ATOM 0 HH11 ARG A 8 5.062 7.690 -6.394 1.00 40.01 H new ATOM 0 HH12 ARG A 8 5.568 7.574 -8.083 1.00 40.01 H new ATOM 0 HH21 ARG A 8 3.631 4.706 -8.751 1.00 61.44 H new ATOM 0 HH22 ARG A 8 4.761 5.893 -9.412 1.00 61.44 H new ATOM 154 N VAL A 9 3.279 9.390 -1.582 1.00 23.02 N ATOM 155 CA VAL A 9 4.294 10.401 -1.312 1.00 5.03 C ATOM 156 C VAL A 9 5.090 10.059 -0.057 1.00 45.22 C ATOM 157 O VAL A 9 6.159 10.620 0.184 1.00 21.21 O ATOM 158 CB VAL A 9 3.666 11.797 -1.143 1.00 35.21 C ATOM 159 CG1 VAL A 9 4.741 12.838 -0.871 1.00 33.23 C ATOM 160 CG2 VAL A 9 2.853 12.167 -2.374 1.00 51.14 C ATOM 0 H VAL A 9 2.381 9.563 -1.130 1.00 23.02 H new ATOM 0 HA VAL A 9 4.964 10.414 -2.172 1.00 5.03 H new ATOM 0 HB VAL A 9 2.994 11.772 -0.285 1.00 35.21 H new ATOM 0 HG11 VAL A 9 4.278 13.818 -0.755 1.00 33.23 H new ATOM 0 HG12 VAL A 9 5.276 12.579 0.043 1.00 33.23 H new ATOM 0 HG13 VAL A 9 5.441 12.865 -1.706 1.00 33.23 H new ATOM 0 HG21 VAL A 9 2.416 13.156 -2.238 1.00 51.14 H new ATOM 0 HG22 VAL A 9 3.502 12.174 -3.250 1.00 51.14 H new ATOM 0 HG23 VAL A 9 2.057 11.436 -2.518 1.00 51.14 H new ATOM 170 N ALA A 10 4.562 9.135 0.738 1.00 24.04 N ATOM 171 CA ALA A 10 5.225 8.716 1.967 1.00 12.04 C ATOM 172 C ALA A 10 5.798 7.310 1.830 1.00 32.52 C ATOM 173 O ALA A 10 6.704 6.922 2.569 1.00 10.33 O ATOM 174 CB ALA A 10 4.255 8.781 3.138 1.00 2.11 C ATOM 0 H ALA A 10 3.677 8.662 0.553 1.00 24.04 H new ATOM 0 HA ALA A 10 6.052 9.400 2.156 1.00 12.04 H new ATOM 0 HB1 ALA A 10 4.763 8.466 4.049 1.00 2.11 H new ATOM 0 HB2 ALA A 10 3.897 9.804 3.258 1.00 2.11 H new ATOM 0 HB3 ALA A 10 3.409 8.121 2.947 1.00 2.11 H new ATOM 180 N LEU A 11 5.264 6.548 0.881 1.00 1.42 N ATOM 181 CA LEU A 11 5.722 5.183 0.647 1.00 3.34 C ATOM 182 C LEU A 11 6.927 5.166 -0.287 1.00 65.13 C ATOM 183 O LEU A 11 7.717 4.221 -0.282 1.00 52.02 O ATOM 184 CB LEU A 11 4.592 4.339 0.056 1.00 12.13 C ATOM 185 CG LEU A 11 3.502 3.897 1.034 1.00 43.30 C ATOM 186 CD1 LEU A 11 2.278 3.402 0.280 1.00 32.13 C ATOM 187 CD2 LEU A 11 4.029 2.817 1.967 1.00 4.24 C ATOM 0 H LEU A 11 4.513 6.853 0.261 1.00 1.42 H new ATOM 0 HA LEU A 11 6.022 4.757 1.605 1.00 3.34 H new ATOM 0 HB2 LEU A 11 4.123 4.907 -0.747 1.00 12.13 H new ATOM 0 HB3 LEU A 11 5.029 3.449 -0.397 1.00 12.13 H new ATOM 0 HG LEU A 11 3.209 4.757 1.636 1.00 43.30 H new ATOM 0 HD11 LEU A 11 1.513 3.092 0.992 1.00 32.13 H new ATOM 0 HD12 LEU A 11 1.887 4.204 -0.346 1.00 32.13 H new ATOM 0 HD13 LEU A 11 2.555 2.555 -0.347 1.00 32.13 H new ATOM 0 HD21 LEU A 11 3.240 2.515 2.656 1.00 4.24 H new ATOM 0 HD22 LEU A 11 4.350 1.955 1.382 1.00 4.24 H new ATOM 0 HD23 LEU A 11 4.875 3.206 2.533 1.00 4.24 H new ATOM 199 N PHE A 12 7.064 6.218 -1.087 1.00 43.05 N ATOM 200 CA PHE A 12 8.174 6.325 -2.027 1.00 63.42 C ATOM 201 C PHE A 12 9.352 7.062 -1.397 1.00 12.52 C ATOM 202 O PHE A 12 10.507 6.819 -1.741 1.00 64.01 O ATOM 203 CB PHE A 12 7.726 7.048 -3.299 1.00 2.23 C ATOM 204 CG PHE A 12 8.030 8.519 -3.290 1.00 15.22 C ATOM 205 CD1 PHE A 12 7.297 9.386 -2.496 1.00 14.42 C ATOM 206 CD2 PHE A 12 9.047 9.035 -4.076 1.00 63.21 C ATOM 207 CE1 PHE A 12 7.573 10.741 -2.485 1.00 24.40 C ATOM 208 CE2 PHE A 12 9.329 10.388 -4.069 1.00 71.11 C ATOM 209 CZ PHE A 12 8.590 11.242 -3.274 1.00 23.05 C ATOM 0 H PHE A 12 6.420 7.009 -1.103 1.00 43.05 H new ATOM 0 HA PHE A 12 8.496 5.316 -2.286 1.00 63.42 H new ATOM 0 HB2 PHE A 12 8.214 6.589 -4.159 1.00 2.23 H new ATOM 0 HB3 PHE A 12 6.653 6.907 -3.429 1.00 2.23 H new ATOM 0 HD1 PHE A 12 6.500 8.999 -1.878 1.00 14.42 H new ATOM 0 HD2 PHE A 12 9.626 8.372 -4.702 1.00 63.21 H new ATOM 0 HE1 PHE A 12 6.995 11.406 -1.861 1.00 24.40 H new ATOM 0 HE2 PHE A 12 10.127 10.777 -4.685 1.00 71.11 H new ATOM 0 HZ PHE A 12 8.807 12.300 -3.269 1.00 23.05 H new ATOM 219 N GLY A 13 9.048 7.967 -0.471 1.00 4.14 N ATOM 220 CA GLY A 13 10.091 8.728 0.193 1.00 20.41 C ATOM 221 C GLY A 13 10.677 7.993 1.382 1.00 31.25 C ATOM 222 O GLY A 13 11.691 8.410 1.941 1.00 3.33 O ATOM 0 H GLY A 13 8.099 8.187 -0.169 1.00 4.14 H new ATOM 0 HA2 GLY A 13 10.885 8.950 -0.520 1.00 20.41 H new ATOM 0 HA3 GLY A 13 9.684 9.683 0.525 1.00 20.41 H new ATOM 226 N VAL A 14 10.036 6.895 1.773 1.00 40.55 N ATOM 227 CA VAL A 14 10.499 6.101 2.904 1.00 63.01 C ATOM 228 C VAL A 14 10.994 4.733 2.449 1.00 74.53 C ATOM 229 O VAL A 14 11.774 4.080 3.143 1.00 61.41 O ATOM 230 CB VAL A 14 9.385 5.910 3.950 1.00 53.33 C ATOM 231 CG1 VAL A 14 9.878 5.054 5.106 1.00 1.00 C ATOM 232 CG2 VAL A 14 8.886 7.258 4.448 1.00 3.23 C ATOM 0 H VAL A 14 9.194 6.536 1.322 1.00 40.55 H new ATOM 0 HA VAL A 14 11.324 6.650 3.359 1.00 63.01 H new ATOM 0 HB VAL A 14 8.551 5.392 3.477 1.00 53.33 H new ATOM 0 HG11 VAL A 14 9.077 4.930 5.835 1.00 1.00 H new ATOM 0 HG12 VAL A 14 10.182 4.077 4.731 1.00 1.00 H new ATOM 0 HG13 VAL A 14 10.729 5.541 5.582 1.00 1.00 H new ATOM 0 HG21 VAL A 14 8.099 7.104 5.186 1.00 3.23 H new ATOM 0 HG22 VAL A 14 9.711 7.805 4.905 1.00 3.23 H new ATOM 0 HG23 VAL A 14 8.490 7.832 3.610 1.00 3.23 H new ATOM 242 N LEU A 15 10.535 4.303 1.278 1.00 0.41 N ATOM 243 CA LEU A 15 10.931 3.011 0.728 1.00 11.44 C ATOM 244 C LEU A 15 11.832 3.191 -0.489 1.00 24.21 C ATOM 245 O LEU A 15 12.588 2.291 -0.853 1.00 31.44 O ATOM 246 CB LEU A 15 9.694 2.197 0.345 1.00 12.35 C ATOM 247 CG LEU A 15 9.833 0.678 0.446 1.00 73.21 C ATOM 248 CD1 LEU A 15 9.463 0.199 1.841 1.00 15.01 C ATOM 249 CD2 LEU A 15 8.968 -0.007 -0.602 1.00 72.21 C ATOM 0 H LEU A 15 9.888 4.830 0.691 1.00 0.41 H new ATOM 0 HA LEU A 15 11.489 2.473 1.494 1.00 11.44 H new ATOM 0 HB2 LEU A 15 8.867 2.509 0.982 1.00 12.35 H new ATOM 0 HB3 LEU A 15 9.420 2.449 -0.679 1.00 12.35 H new ATOM 0 HG LEU A 15 10.874 0.414 0.258 1.00 73.21 H new ATOM 0 HD11 LEU A 15 9.568 -0.885 1.893 1.00 15.01 H new ATOM 0 HD12 LEU A 15 10.124 0.664 2.572 1.00 15.01 H new ATOM 0 HD13 LEU A 15 8.431 0.474 2.058 1.00 15.01 H new ATOM 0 HD21 LEU A 15 9.079 -1.088 -0.516 1.00 72.21 H new ATOM 0 HD22 LEU A 15 7.924 0.264 -0.446 1.00 72.21 H new ATOM 0 HD23 LEU A 15 9.280 0.312 -1.596 1.00 72.21 H new ATOM 261 N GLY A 16 11.749 4.361 -1.114 1.00 14.51 N ATOM 262 CA GLY A 16 12.564 4.639 -2.282 1.00 74.42 C ATOM 263 C GLY A 16 13.595 5.720 -2.026 1.00 71.35 C ATOM 264 O GLY A 16 14.168 6.274 -2.964 1.00 1.23 O ATOM 0 H GLY A 16 11.131 5.122 -0.832 1.00 14.51 H new ATOM 0 HA2 GLY A 16 13.070 3.725 -2.594 1.00 74.42 H new ATOM 0 HA3 GLY A 16 11.920 4.944 -3.107 1.00 74.42 H new ATOM 268 N ALA A 17 13.831 6.021 -0.754 1.00 14.22 N ATOM 269 CA ALA A 17 14.800 7.043 -0.378 1.00 31.23 C ATOM 270 C ALA A 17 15.914 6.453 0.481 1.00 50.25 C ATOM 271 O ALA A 17 17.054 6.916 0.438 1.00 34.53 O ATOM 272 CB ALA A 17 14.109 8.180 0.360 1.00 53.12 C ATOM 0 H ALA A 17 13.364 5.572 0.034 1.00 14.22 H new ATOM 0 HA ALA A 17 15.249 7.436 -1.290 1.00 31.23 H new ATOM 0 HB1 ALA A 17 14.845 8.936 0.635 1.00 53.12 H new ATOM 0 HB2 ALA A 17 13.353 8.627 -0.286 1.00 53.12 H new ATOM 0 HB3 ALA A 17 13.633 7.793 1.261 1.00 53.12 H new ATOM 278 N ALA A 18 15.576 5.430 1.259 1.00 5.31 N ATOM 279 CA ALA A 18 16.549 4.777 2.126 1.00 31.13 C ATOM 280 C ALA A 18 16.817 3.347 1.671 1.00 62.45 C ATOM 281 O ALA A 18 17.276 2.511 2.451 1.00 40.22 O ATOM 282 CB ALA A 18 16.064 4.791 3.568 1.00 13.23 C ATOM 0 H ALA A 18 14.636 5.036 1.307 1.00 5.31 H new ATOM 0 HA ALA A 18 17.485 5.332 2.063 1.00 31.13 H new ATOM 0 HB1 ALA A 18 16.800 4.300 4.204 1.00 13.23 H new ATOM 0 HB2 ALA A 18 15.930 5.822 3.897 1.00 13.23 H new ATOM 0 HB3 ALA A 18 15.114 4.261 3.637 1.00 13.23 H new ATOM 288 N LEU A 19 16.528 3.070 0.404 1.00 52.32 N ATOM 289 CA LEU A 19 16.737 1.740 -0.156 1.00 64.41 C ATOM 290 C LEU A 19 17.400 1.824 -1.527 1.00 61.04 C ATOM 291 O LEU A 19 18.437 1.204 -1.766 1.00 32.33 O ATOM 292 CB LEU A 19 15.405 0.995 -0.266 1.00 4.43 C ATOM 293 CG LEU A 19 15.353 -0.387 0.387 1.00 42.44 C ATOM 294 CD1 LEU A 19 14.636 -0.318 1.726 1.00 53.02 C ATOM 295 CD2 LEU A 19 14.670 -1.386 -0.536 1.00 25.24 C ATOM 0 H LEU A 19 16.148 3.750 -0.255 1.00 52.32 H new ATOM 0 HA LEU A 19 17.399 1.191 0.514 1.00 64.41 H new ATOM 0 HB2 LEU A 19 14.627 1.615 0.180 1.00 4.43 H new ATOM 0 HB3 LEU A 19 15.159 0.885 -1.322 1.00 4.43 H new ATOM 0 HG LEU A 19 16.374 -0.724 0.563 1.00 42.44 H new ATOM 0 HD11 LEU A 19 14.609 -1.311 2.176 1.00 53.02 H new ATOM 0 HD12 LEU A 19 15.167 0.366 2.388 1.00 53.02 H new ATOM 0 HD13 LEU A 19 13.618 0.040 1.575 1.00 53.02 H new ATOM 0 HD21 LEU A 19 14.641 -2.364 -0.056 1.00 25.24 H new ATOM 0 HD22 LEU A 19 13.653 -1.054 -0.743 1.00 25.24 H new ATOM 0 HD23 LEU A 19 15.226 -1.457 -1.471 1.00 25.24 H new ATOM 307 N ILE A 20 16.796 2.597 -2.424 1.00 62.50 N ATOM 308 CA ILE A 20 17.330 2.764 -3.770 1.00 12.50 C ATOM 309 C ILE A 20 18.807 3.142 -3.733 1.00 13.44 C ATOM 310 O ILE A 20 19.566 2.812 -4.642 1.00 61.12 O ATOM 311 CB ILE A 20 16.556 3.842 -4.552 1.00 75.32 C ATOM 312 CG1 ILE A 20 15.075 3.466 -4.651 1.00 4.53 C ATOM 313 CG2 ILE A 20 17.155 4.023 -5.939 1.00 31.13 C ATOM 314 CD1 ILE A 20 14.221 4.540 -5.287 1.00 51.21 C ATOM 0 H ILE A 20 15.937 3.117 -2.243 1.00 62.50 H new ATOM 0 HA ILE A 20 17.215 1.806 -4.276 1.00 12.50 H new ATOM 0 HB ILE A 20 16.637 4.788 -4.016 1.00 75.32 H new ATOM 0 HG12 ILE A 20 14.980 2.547 -5.229 1.00 4.53 H new ATOM 0 HG13 ILE A 20 14.694 3.255 -3.652 1.00 4.53 H new ATOM 0 HG21 ILE A 20 16.597 4.788 -6.479 1.00 31.13 H new ATOM 0 HG22 ILE A 20 18.197 4.330 -5.848 1.00 31.13 H new ATOM 0 HG23 ILE A 20 17.101 3.081 -6.485 1.00 31.13 H new ATOM 0 HD11 ILE A 20 13.184 4.206 -5.324 1.00 51.21 H new ATOM 0 HD12 ILE A 20 14.286 5.454 -4.697 1.00 51.21 H new ATOM 0 HD13 ILE A 20 14.576 4.735 -6.299 1.00 51.21 H new ATOM 326 N GLY A 21 19.208 3.837 -2.672 1.00 32.42 N ATOM 327 CA GLY A 21 20.593 4.247 -2.534 1.00 60.21 C ATOM 328 C GLY A 21 21.468 3.151 -1.958 1.00 13.00 C ATOM 329 O GLY A 21 22.661 3.082 -2.251 1.00 31.32 O ATOM 0 H GLY A 21 18.598 4.123 -1.906 1.00 32.42 H new ATOM 0 HA2 GLY A 21 20.980 4.542 -3.509 1.00 60.21 H new ATOM 0 HA3 GLY A 21 20.646 5.126 -1.891 1.00 60.21 H new ATOM 333 N ALA A 22 20.874 2.293 -1.135 1.00 14.21 N ATOM 334 CA ALA A 22 21.606 1.196 -0.516 1.00 65.54 C ATOM 335 C ALA A 22 21.078 -0.154 -0.991 1.00 12.20 C ATOM 336 O ALA A 22 20.993 -1.106 -0.214 1.00 44.34 O ATOM 337 CB ALA A 22 21.524 1.293 1.000 1.00 55.53 C ATOM 0 H ALA A 22 19.887 2.337 -0.882 1.00 14.21 H new ATOM 0 HA ALA A 22 22.651 1.275 -0.817 1.00 65.54 H new ATOM 0 HB1 ALA A 22 22.076 0.466 1.448 1.00 55.53 H new ATOM 0 HB2 ALA A 22 21.957 2.238 1.328 1.00 55.53 H new ATOM 0 HB3 ALA A 22 20.481 1.244 1.312 1.00 55.53 H new ATOM 343 N ILE A 23 20.723 -0.228 -2.269 1.00 74.51 N ATOM 344 CA ILE A 23 20.202 -1.462 -2.846 1.00 44.21 C ATOM 345 C ILE A 23 20.595 -1.590 -4.314 1.00 22.40 C ATOM 346 O ILE A 23 21.264 -2.546 -4.706 1.00 45.45 O ATOM 347 CB ILE A 23 18.669 -1.535 -2.728 1.00 74.34 C ATOM 348 CG1 ILE A 23 18.252 -1.635 -1.259 1.00 42.15 C ATOM 349 CG2 ILE A 23 18.133 -2.720 -3.518 1.00 30.30 C ATOM 350 CD1 ILE A 23 18.690 -2.921 -0.593 1.00 53.43 C ATOM 0 H ILE A 23 20.786 0.551 -2.925 1.00 74.51 H new ATOM 0 HA ILE A 23 20.641 -2.285 -2.282 1.00 44.21 H new ATOM 0 HB ILE A 23 18.244 -0.622 -3.145 1.00 74.34 H new ATOM 0 HG12 ILE A 23 18.672 -0.791 -0.712 1.00 42.15 H new ATOM 0 HG13 ILE A 23 17.167 -1.551 -1.191 1.00 42.15 H new ATOM 0 HG21 ILE A 23 17.048 -2.758 -3.425 1.00 30.30 H new ATOM 0 HG22 ILE A 23 18.403 -2.609 -4.568 1.00 30.30 H new ATOM 0 HG23 ILE A 23 18.563 -3.642 -3.128 1.00 30.30 H new ATOM 0 HD11 ILE A 23 18.360 -2.923 0.446 1.00 53.43 H new ATOM 0 HD12 ILE A 23 18.249 -3.770 -1.115 1.00 53.43 H new ATOM 0 HD13 ILE A 23 19.777 -2.998 -0.629 1.00 53.43 H new ATOM 362 N ALA A 24 20.176 -0.621 -5.120 1.00 55.13 N ATOM 363 CA ALA A 24 20.487 -0.623 -6.544 1.00 74.43 C ATOM 364 C ALA A 24 20.197 0.736 -7.172 1.00 22.02 C ATOM 365 O ALA A 24 19.331 0.876 -8.035 1.00 53.31 O ATOM 366 CB ALA A 24 19.698 -1.714 -7.255 1.00 1.52 C ATOM 0 H ALA A 24 19.620 0.176 -4.811 1.00 55.13 H new ATOM 0 HA ALA A 24 21.552 -0.826 -6.657 1.00 74.43 H new ATOM 0 HB1 ALA A 24 19.940 -1.704 -8.318 1.00 1.52 H new ATOM 0 HB2 ALA A 24 19.958 -2.685 -6.833 1.00 1.52 H new ATOM 0 HB3 ALA A 24 18.631 -1.535 -7.124 1.00 1.52 H new ATOM 372 N PRO A 25 20.938 1.763 -6.729 1.00 70.21 N ATOM 373 CA PRO A 25 20.779 3.130 -7.234 1.00 75.41 C ATOM 374 C PRO A 25 21.260 3.276 -8.674 1.00 32.44 C ATOM 375 O PRO A 25 22.455 3.182 -8.952 1.00 64.42 O ATOM 376 CB PRO A 25 21.652 3.960 -6.291 1.00 45.42 C ATOM 377 CG PRO A 25 22.675 3.004 -5.781 1.00 54.11 C ATOM 378 CD PRO A 25 21.989 1.668 -5.702 1.00 13.33 C ATOM 0 HA PRO A 25 19.734 3.439 -7.252 1.00 75.41 H new ATOM 0 HB2 PRO A 25 22.117 4.795 -6.815 1.00 45.42 H new ATOM 0 HB3 PRO A 25 21.064 4.382 -5.476 1.00 45.42 H new ATOM 0 HG2 PRO A 25 23.536 2.962 -6.448 1.00 54.11 H new ATOM 0 HG3 PRO A 25 23.044 3.312 -4.803 1.00 54.11 H new ATOM 0 HD2 PRO A 25 22.679 0.849 -5.907 1.00 13.33 H new ATOM 0 HD3 PRO A 25 21.569 1.490 -4.712 1.00 13.33 H new ATOM 386 N LYS A 26 20.322 3.506 -9.586 1.00 14.43 N ATOM 387 CA LYS A 26 20.649 3.667 -10.997 1.00 43.44 C ATOM 388 C LYS A 26 20.817 5.141 -11.352 1.00 52.43 C ATOM 389 O LYS A 26 20.711 5.526 -12.517 1.00 13.30 O ATOM 390 CB LYS A 26 19.558 3.043 -11.870 1.00 24.51 C ATOM 391 CG LYS A 26 19.816 1.586 -12.216 1.00 11.12 C ATOM 392 CD LYS A 26 19.559 0.677 -11.026 1.00 23.41 C ATOM 393 CE LYS A 26 18.087 0.659 -10.645 1.00 72.23 C ATOM 394 NZ LYS A 26 17.628 -0.707 -10.268 1.00 0.32 N ATOM 0 H LYS A 26 19.328 3.585 -9.372 1.00 14.43 H new ATOM 0 HA LYS A 26 21.593 3.156 -11.185 1.00 43.44 H new ATOM 0 HB2 LYS A 26 18.602 3.121 -11.353 1.00 24.51 H new ATOM 0 HB3 LYS A 26 19.470 3.617 -12.792 1.00 24.51 H new ATOM 0 HG2 LYS A 26 19.176 1.289 -13.047 1.00 11.12 H new ATOM 0 HG3 LYS A 26 20.847 1.467 -12.550 1.00 11.12 H new ATOM 0 HD2 LYS A 26 19.887 -0.335 -11.263 1.00 23.41 H new ATOM 0 HD3 LYS A 26 20.152 1.013 -10.175 1.00 23.41 H new ATOM 0 HE2 LYS A 26 17.919 1.341 -9.812 1.00 72.23 H new ATOM 0 HE3 LYS A 26 17.491 1.024 -11.481 1.00 72.23 H new ATOM 0 HZ1 LYS A 26 16.620 -0.677 -10.015 1.00 0.32 H new ATOM 0 HZ2 LYS A 26 17.764 -1.353 -11.071 1.00 0.32 H new ATOM 0 HZ3 LYS A 26 18.179 -1.046 -9.454 1.00 0.32 H new ATOM 408 N LYS A 27 21.081 5.962 -10.341 1.00 54.45 N ATOM 409 CA LYS A 27 21.266 7.394 -10.546 1.00 51.03 C ATOM 410 C LYS A 27 22.553 7.671 -11.317 1.00 53.30 C ATOM 411 O LYS A 27 23.593 7.073 -11.042 1.00 44.52 O ATOM 412 CB LYS A 27 21.298 8.123 -9.201 1.00 33.31 C ATOM 413 CG LYS A 27 19.977 8.075 -8.452 1.00 22.52 C ATOM 414 CD LYS A 27 19.930 6.908 -7.480 1.00 32.52 C ATOM 415 CE LYS A 27 19.047 7.217 -6.280 1.00 63.33 C ATOM 416 NZ LYS A 27 19.838 7.728 -5.127 1.00 3.12 N ATOM 0 H LYS A 27 21.172 5.660 -9.371 1.00 54.45 H new ATOM 0 HA LYS A 27 20.425 7.763 -11.132 1.00 51.03 H new ATOM 0 HB2 LYS A 27 22.076 7.683 -8.577 1.00 33.31 H new ATOM 0 HB3 LYS A 27 21.574 9.164 -9.368 1.00 33.31 H new ATOM 0 HG2 LYS A 27 19.832 9.009 -7.909 1.00 22.52 H new ATOM 0 HG3 LYS A 27 19.156 7.990 -9.164 1.00 22.52 H new ATOM 0 HD2 LYS A 27 19.554 6.022 -7.991 1.00 32.52 H new ATOM 0 HD3 LYS A 27 20.939 6.675 -7.140 1.00 32.52 H new ATOM 0 HE2 LYS A 27 18.297 7.956 -6.562 1.00 63.33 H new ATOM 0 HE3 LYS A 27 18.511 6.316 -5.982 1.00 63.33 H new ATOM 0 HZ1 LYS A 27 19.201 7.927 -4.330 1.00 3.12 H new ATOM 0 HZ2 LYS A 27 20.537 7.013 -4.842 1.00 3.12 H new ATOM 0 HZ3 LYS A 27 20.330 8.602 -5.403 1.00 3.12 H new TER 430 LYS A 27