USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=4 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+ -108:sc= -0.552 (180deg=-1.21) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.262) USER MOD Single : A 4 SER OG : rot 130:sc= 0.425 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 3.957 -0.817 -2.293 1.00 62.41 N ATOM 2 CA LYS A 1 3.212 -2.060 -2.457 1.00 23.12 C ATOM 3 C LYS A 1 2.360 -2.021 -3.721 1.00 61.13 C ATOM 4 O LYS A 1 2.288 -3.000 -4.464 1.00 71.13 O ATOM 5 CB LYS A 1 2.323 -2.310 -1.237 1.00 13.01 C ATOM 6 CG LYS A 1 1.356 -1.175 -0.946 1.00 60.04 C ATOM 7 CD LYS A 1 1.155 -0.983 0.547 1.00 14.34 C ATOM 8 CE LYS A 1 0.398 -2.150 1.163 1.00 52.15 C ATOM 9 NZ LYS A 1 -0.774 -1.693 1.959 1.00 14.22 N ATOM 0 H1 LYS A 1 4.964 -0.988 -2.487 1.00 62.41 H new ATOM 0 H2 LYS A 1 3.593 -0.104 -2.957 1.00 62.41 H new ATOM 0 H3 LYS A 1 3.846 -0.471 -1.318 1.00 62.41 H new ATOM 0 HA LYS A 1 3.930 -2.875 -2.549 1.00 23.12 H new ATOM 0 HB2 LYS A 1 1.756 -3.228 -1.393 1.00 13.01 H new ATOM 0 HB3 LYS A 1 2.955 -2.470 -0.364 1.00 13.01 H new ATOM 0 HG2 LYS A 1 1.735 -0.252 -1.385 1.00 60.04 H new ATOM 0 HG3 LYS A 1 0.396 -1.383 -1.419 1.00 60.04 H new ATOM 0 HD2 LYS A 1 2.124 -0.878 1.035 1.00 14.34 H new ATOM 0 HD3 LYS A 1 0.607 -0.058 0.725 1.00 14.34 H new ATOM 0 HE2 LYS A 1 0.061 -2.821 0.373 1.00 52.15 H new ATOM 0 HE3 LYS A 1 1.070 -2.722 1.802 1.00 52.15 H new ATOM 0 HZ1 LYS A 1 -1.263 -2.518 2.362 1.00 14.22 H new ATOM 0 HZ2 LYS A 1 -0.450 -1.072 2.728 1.00 14.22 H new ATOM 0 HZ3 LYS A 1 -1.429 -1.169 1.344 1.00 14.22 H new ATOM 23 N LYS A 2 1.717 -0.883 -3.961 1.00 30.41 N ATOM 24 CA LYS A 2 0.872 -0.715 -5.137 1.00 13.11 C ATOM 25 C LYS A 2 1.615 0.034 -6.238 1.00 70.05 C ATOM 26 O LYS A 2 1.733 1.259 -6.200 1.00 12.54 O ATOM 27 CB LYS A 2 -0.408 0.039 -4.767 1.00 62.10 C ATOM 28 CG LYS A 2 -1.438 -0.823 -4.058 1.00 0.12 C ATOM 29 CD LYS A 2 -2.758 -0.090 -3.891 1.00 14.12 C ATOM 30 CE LYS A 2 -2.828 0.636 -2.556 1.00 33.42 C ATOM 31 NZ LYS A 2 -2.297 2.024 -2.650 1.00 70.53 N ATOM 0 H LYS A 2 1.765 -0.063 -3.356 1.00 30.41 H new ATOM 0 HA LYS A 2 0.609 -1.705 -5.509 1.00 13.11 H new ATOM 0 HB2 LYS A 2 -0.150 0.883 -4.127 1.00 62.10 H new ATOM 0 HB3 LYS A 2 -0.852 0.450 -5.673 1.00 62.10 H new ATOM 0 HG2 LYS A 2 -1.599 -1.740 -4.625 1.00 0.12 H new ATOM 0 HG3 LYS A 2 -1.057 -1.116 -3.080 1.00 0.12 H new ATOM 0 HD2 LYS A 2 -2.883 0.627 -4.703 1.00 14.12 H new ATOM 0 HD3 LYS A 2 -3.582 -0.800 -3.964 1.00 14.12 H new ATOM 0 HE2 LYS A 2 -3.862 0.665 -2.213 1.00 33.42 H new ATOM 0 HE3 LYS A 2 -2.260 0.080 -1.810 1.00 33.42 H new ATOM 0 HZ1 LYS A 2 -2.644 2.584 -1.845 1.00 70.53 H new ATOM 0 HZ2 LYS A 2 -1.257 2.000 -2.633 1.00 70.53 H new ATOM 0 HZ3 LYS A 2 -2.618 2.459 -3.538 1.00 70.53 H new ATOM 45 N LEU A 3 2.113 -0.709 -7.220 1.00 64.32 N ATOM 46 CA LEU A 3 2.844 -0.115 -8.334 1.00 62.23 C ATOM 47 C LEU A 3 2.224 -0.517 -9.669 1.00 22.44 C ATOM 48 O LEU A 3 1.551 0.283 -10.318 1.00 34.43 O ATOM 49 CB LEU A 3 4.313 -0.542 -8.292 1.00 14.30 C ATOM 50 CG LEU A 3 5.079 -0.185 -7.018 1.00 33.25 C ATOM 51 CD1 LEU A 3 4.756 1.235 -6.580 1.00 51.24 C ATOM 52 CD2 LEU A 3 4.755 -1.174 -5.907 1.00 2.43 C ATOM 0 H LEU A 3 2.024 -1.724 -7.268 1.00 64.32 H new ATOM 0 HA LEU A 3 2.784 0.969 -8.238 1.00 62.23 H new ATOM 0 HB2 LEU A 3 4.361 -1.622 -8.430 1.00 14.30 H new ATOM 0 HB3 LEU A 3 4.827 -0.089 -9.140 1.00 14.30 H new ATOM 0 HG LEU A 3 6.146 -0.243 -7.231 1.00 33.25 H new ATOM 0 HD11 LEU A 3 5.311 1.471 -5.672 1.00 51.24 H new ATOM 0 HD12 LEU A 3 5.038 1.932 -7.369 1.00 51.24 H new ATOM 0 HD13 LEU A 3 3.687 1.321 -6.385 1.00 51.24 H new ATOM 0 HD21 LEU A 3 5.309 -0.905 -5.008 1.00 2.43 H new ATOM 0 HD22 LEU A 3 3.686 -1.147 -5.696 1.00 2.43 H new ATOM 0 HD23 LEU A 3 5.038 -2.179 -6.220 1.00 2.43 H new ATOM 64 N SER A 4 2.455 -1.763 -10.071 1.00 32.22 N ATOM 65 CA SER A 4 1.920 -2.272 -11.329 1.00 3.44 C ATOM 66 C SER A 4 0.401 -2.141 -11.365 1.00 53.25 C ATOM 67 O SER A 4 -0.196 -2.015 -12.435 1.00 15.00 O ATOM 68 CB SER A 4 2.322 -3.735 -11.524 1.00 4.32 C ATOM 69 OG SER A 4 3.284 -3.866 -12.556 1.00 51.05 O ATOM 0 H SER A 4 3.009 -2.438 -9.544 1.00 32.22 H new ATOM 0 HA SER A 4 2.338 -1.677 -12.141 1.00 3.44 H new ATOM 0 HB2 SER A 4 2.727 -4.131 -10.593 1.00 4.32 H new ATOM 0 HB3 SER A 4 1.441 -4.328 -11.767 1.00 4.32 H new ATOM 0 HG SER A 4 4.038 -4.403 -12.234 1.00 51.05 H new ATOM 75 N ILE A 5 -0.218 -2.172 -10.190 1.00 51.40 N ATOM 76 CA ILE A 5 -1.667 -2.056 -10.087 1.00 14.40 C ATOM 77 C ILE A 5 -2.168 -0.789 -10.774 1.00 23.34 C ATOM 78 O ILE A 5 -3.292 -0.744 -11.273 1.00 34.05 O ATOM 79 CB ILE A 5 -2.128 -2.046 -8.617 1.00 53.45 C ATOM 80 CG1 ILE A 5 -3.642 -2.251 -8.534 1.00 31.44 C ATOM 81 CG2 ILE A 5 -1.728 -0.741 -7.946 1.00 3.34 C ATOM 82 CD1 ILE A 5 -4.051 -3.706 -8.462 1.00 71.03 C ATOM 0 H ILE A 5 0.261 -2.276 -9.296 1.00 51.40 H new ATOM 0 HA ILE A 5 -2.089 -2.928 -10.586 1.00 14.40 H new ATOM 0 HB ILE A 5 -1.639 -2.867 -8.092 1.00 53.45 H new ATOM 0 HG12 ILE A 5 -4.023 -1.731 -7.655 1.00 31.44 H new ATOM 0 HG13 ILE A 5 -4.111 -1.793 -9.405 1.00 31.44 H new ATOM 0 HG21 ILE A 5 -2.061 -0.749 -6.908 1.00 3.34 H new ATOM 0 HG22 ILE A 5 -0.644 -0.632 -7.979 1.00 3.34 H new ATOM 0 HG23 ILE A 5 -2.193 0.095 -8.470 1.00 3.34 H new ATOM 0 HD11 ILE A 5 -5.137 -3.776 -8.405 1.00 71.03 H new ATOM 0 HD12 ILE A 5 -3.700 -4.227 -9.353 1.00 71.03 H new ATOM 0 HD13 ILE A 5 -3.611 -4.164 -7.576 1.00 71.03 H new ATOM 94 N TYR A 6 -1.325 0.237 -10.797 1.00 25.12 N ATOM 95 CA TYR A 6 -1.681 1.505 -11.422 1.00 21.00 C ATOM 96 C TYR A 6 -0.805 1.776 -12.642 1.00 15.13 C ATOM 97 O TYR A 6 -0.792 2.885 -13.174 1.00 44.14 O ATOM 98 CB TYR A 6 -1.543 2.650 -10.417 1.00 31.32 C ATOM 99 CG TYR A 6 -2.863 3.275 -10.026 1.00 73.40 C ATOM 100 CD1 TYR A 6 -3.756 2.600 -9.202 1.00 12.51 C ATOM 101 CD2 TYR A 6 -3.218 4.538 -10.481 1.00 52.33 C ATOM 102 CE1 TYR A 6 -4.964 3.167 -8.843 1.00 1.03 C ATOM 103 CE2 TYR A 6 -4.423 5.113 -10.126 1.00 50.10 C ATOM 104 CZ TYR A 6 -5.292 4.424 -9.307 1.00 35.42 C ATOM 105 OH TYR A 6 -6.494 4.992 -8.952 1.00 12.32 O ATOM 0 H TYR A 6 -0.390 0.215 -10.390 1.00 25.12 H new ATOM 0 HA TYR A 6 -2.719 1.441 -11.749 1.00 21.00 H new ATOM 0 HB2 TYR A 6 -1.047 2.278 -9.521 1.00 31.32 H new ATOM 0 HB3 TYR A 6 -0.898 3.419 -10.842 1.00 31.32 H new ATOM 0 HD1 TYR A 6 -3.502 1.616 -8.836 1.00 12.51 H new ATOM 0 HD2 TYR A 6 -2.540 5.080 -11.124 1.00 52.33 H new ATOM 0 HE1 TYR A 6 -5.647 2.629 -8.203 1.00 1.03 H new ATOM 0 HE2 TYR A 6 -4.683 6.097 -10.488 1.00 50.10 H new ATOM 0 HH TYR A 6 -6.570 5.879 -9.361 1.00 12.32 H new ATOM 115 N GLU A 7 -0.077 0.753 -13.078 1.00 42.41 N ATOM 116 CA GLU A 7 0.802 0.881 -14.235 1.00 32.12 C ATOM 117 C GLU A 7 0.313 0.009 -15.388 1.00 2.01 C ATOM 118 O GLU A 7 0.378 0.406 -16.551 1.00 41.43 O ATOM 119 CB GLU A 7 2.234 0.495 -13.860 1.00 62.43 C ATOM 120 CG GLU A 7 3.234 1.625 -14.032 1.00 44.42 C ATOM 121 CD GLU A 7 4.672 1.149 -13.960 1.00 60.45 C ATOM 122 OE1 GLU A 7 4.958 0.048 -14.476 1.00 73.35 O ATOM 123 OE2 GLU A 7 5.511 1.875 -13.389 1.00 11.54 O ATOM 0 H GLU A 7 -0.078 -0.172 -12.649 1.00 42.41 H new ATOM 0 HA GLU A 7 0.787 1.922 -14.558 1.00 32.12 H new ATOM 0 HB2 GLU A 7 2.251 0.161 -12.823 1.00 62.43 H new ATOM 0 HB3 GLU A 7 2.546 -0.351 -14.473 1.00 62.43 H new ATOM 0 HG2 GLU A 7 3.064 2.112 -14.992 1.00 44.42 H new ATOM 0 HG3 GLU A 7 3.065 2.375 -13.260 1.00 44.42 H new ATOM 130 N ARG A 8 -0.175 -1.182 -15.056 1.00 13.50 N ATOM 131 CA ARG A 8 -0.673 -2.111 -16.063 1.00 13.21 C ATOM 132 C ARG A 8 -2.166 -1.904 -16.303 1.00 20.14 C ATOM 133 O ARG A 8 -2.722 -2.395 -17.285 1.00 65.14 O ATOM 134 CB ARG A 8 -0.411 -3.554 -15.630 1.00 25.32 C ATOM 135 CG ARG A 8 -1.410 -4.076 -14.610 1.00 51.14 C ATOM 136 CD ARG A 8 -1.034 -5.466 -14.123 1.00 34.41 C ATOM 137 NE ARG A 8 0.361 -5.539 -13.698 1.00 60.24 N ATOM 138 CZ ARG A 8 0.993 -6.679 -13.441 1.00 75.23 C ATOM 139 NH1 ARG A 8 0.356 -7.836 -13.566 1.00 4.15 N ATOM 140 NH2 ARG A 8 2.263 -6.664 -13.060 1.00 2.34 N ATOM 0 H ARG A 8 -0.236 -1.526 -14.098 1.00 13.50 H new ATOM 0 HA ARG A 8 -0.142 -1.916 -16.995 1.00 13.21 H new ATOM 0 HB2 ARG A 8 -0.433 -4.198 -16.509 1.00 25.32 H new ATOM 0 HB3 ARG A 8 0.593 -3.622 -15.210 1.00 25.32 H new ATOM 0 HG2 ARG A 8 -1.457 -3.393 -13.762 1.00 51.14 H new ATOM 0 HG3 ARG A 8 -2.405 -4.102 -15.054 1.00 51.14 H new ATOM 0 HD2 ARG A 8 -1.681 -5.746 -13.292 1.00 34.41 H new ATOM 0 HD3 ARG A 8 -1.208 -6.189 -14.920 1.00 34.41 H new ATOM 0 HE ARG A 8 0.879 -4.667 -13.593 1.00 60.24 H new ATOM 0 HH11 ARG A 8 -0.621 -7.851 -13.860 1.00 4.15 H new ATOM 0 HH12 ARG A 8 0.843 -8.710 -13.368 1.00 4.15 H new ATOM 0 HH21 ARG A 8 2.756 -5.776 -12.964 1.00 2.34 H new ATOM 0 HH22 ARG A 8 2.747 -7.540 -12.863 1.00 2.34 H new ATOM 154 N VAL A 9 -2.810 -1.174 -15.397 1.00 71.52 N ATOM 155 CA VAL A 9 -4.238 -0.902 -15.510 1.00 60.11 C ATOM 156 C VAL A 9 -4.497 0.579 -15.760 1.00 2.43 C ATOM 157 O VAL A 9 -5.361 0.943 -16.557 1.00 1.33 O ATOM 158 CB VAL A 9 -4.994 -1.338 -14.241 1.00 55.50 C ATOM 159 CG1 VAL A 9 -6.486 -1.079 -14.393 1.00 63.41 C ATOM 160 CG2 VAL A 9 -4.727 -2.804 -13.939 1.00 30.23 C ATOM 0 H VAL A 9 -2.365 -0.761 -14.577 1.00 71.52 H new ATOM 0 HA VAL A 9 -4.605 -1.480 -16.359 1.00 60.11 H new ATOM 0 HB VAL A 9 -4.630 -0.746 -13.401 1.00 55.50 H new ATOM 0 HG11 VAL A 9 -7.004 -1.393 -13.487 1.00 63.41 H new ATOM 0 HG12 VAL A 9 -6.656 -0.015 -14.558 1.00 63.41 H new ATOM 0 HG13 VAL A 9 -6.868 -1.643 -15.244 1.00 63.41 H new ATOM 0 HG21 VAL A 9 -5.269 -3.095 -13.039 1.00 30.23 H new ATOM 0 HG22 VAL A 9 -5.061 -3.415 -14.777 1.00 30.23 H new ATOM 0 HG23 VAL A 9 -3.659 -2.955 -13.784 1.00 30.23 H new ATOM 170 N ALA A 10 -3.742 1.430 -15.073 1.00 5.32 N ATOM 171 CA ALA A 10 -3.887 2.873 -15.222 1.00 32.03 C ATOM 172 C ALA A 10 -2.902 3.421 -16.249 1.00 15.00 C ATOM 173 O ALA A 10 -2.253 4.442 -16.018 1.00 64.33 O ATOM 174 CB ALA A 10 -3.693 3.564 -13.880 1.00 41.33 C ATOM 0 H ALA A 10 -3.023 1.145 -14.408 1.00 5.32 H new ATOM 0 HA ALA A 10 -4.896 3.077 -15.581 1.00 32.03 H new ATOM 0 HB1 ALA A 10 -3.804 4.641 -14.006 1.00 41.33 H new ATOM 0 HB2 ALA A 10 -4.440 3.202 -13.173 1.00 41.33 H new ATOM 0 HB3 ALA A 10 -2.696 3.344 -13.498 1.00 41.33 H new ATOM 180 N LEU A 11 -2.796 2.737 -17.383 1.00 10.21 N ATOM 181 CA LEU A 11 -1.889 3.156 -18.446 1.00 72.53 C ATOM 182 C LEU A 11 -1.949 2.188 -19.624 1.00 43.54 C ATOM 183 O LEU A 11 -1.755 2.582 -20.775 1.00 1.23 O ATOM 184 CB LEU A 11 -0.457 3.244 -17.917 1.00 1.45 C ATOM 185 CG LEU A 11 0.293 4.542 -18.222 1.00 74.44 C ATOM 186 CD1 LEU A 11 0.267 5.469 -17.018 1.00 3.44 C ATOM 187 CD2 LEU A 11 1.726 4.244 -18.639 1.00 13.12 C ATOM 0 H LEU A 11 -3.326 1.891 -17.590 1.00 10.21 H new ATOM 0 HA LEU A 11 -2.203 4.141 -18.791 1.00 72.53 H new ATOM 0 HB2 LEU A 11 -0.481 3.107 -16.836 1.00 1.45 H new ATOM 0 HB3 LEU A 11 0.114 2.412 -18.331 1.00 1.45 H new ATOM 0 HG LEU A 11 -0.208 5.043 -19.050 1.00 74.44 H new ATOM 0 HD11 LEU A 11 0.805 6.387 -17.254 1.00 3.44 H new ATOM 0 HD12 LEU A 11 -0.766 5.709 -16.766 1.00 3.44 H new ATOM 0 HD13 LEU A 11 0.743 4.977 -16.170 1.00 3.44 H new ATOM 0 HD21 LEU A 11 2.245 5.179 -18.852 1.00 13.12 H new ATOM 0 HD22 LEU A 11 2.238 3.720 -17.832 1.00 13.12 H new ATOM 0 HD23 LEU A 11 1.723 3.619 -19.532 1.00 13.12 H new ATOM 199 N PHE A 12 -2.220 0.921 -19.330 1.00 1.31 N ATOM 200 CA PHE A 12 -2.307 -0.102 -20.365 1.00 25.41 C ATOM 201 C PHE A 12 -3.744 -0.265 -20.850 1.00 31.10 C ATOM 202 O PHE A 12 -3.995 -0.871 -21.891 1.00 22.33 O ATOM 203 CB PHE A 12 -1.781 -1.438 -19.836 1.00 25.32 C ATOM 204 CG PHE A 12 -0.657 -2.007 -20.655 1.00 11.12 C ATOM 205 CD1 PHE A 12 0.451 -1.235 -20.966 1.00 13.13 C ATOM 206 CD2 PHE A 12 -0.709 -3.313 -21.113 1.00 64.32 C ATOM 207 CE1 PHE A 12 1.485 -1.756 -21.720 1.00 3.52 C ATOM 208 CE2 PHE A 12 0.323 -3.840 -21.867 1.00 43.44 C ATOM 209 CZ PHE A 12 1.422 -3.060 -22.170 1.00 42.21 C ATOM 0 H PHE A 12 -2.383 0.578 -18.383 1.00 1.31 H new ATOM 0 HA PHE A 12 -1.692 0.216 -21.207 1.00 25.41 H new ATOM 0 HB2 PHE A 12 -1.440 -1.304 -18.809 1.00 25.32 H new ATOM 0 HB3 PHE A 12 -2.600 -2.157 -19.809 1.00 25.32 H new ATOM 0 HD1 PHE A 12 0.507 -0.215 -20.615 1.00 13.13 H new ATOM 0 HD2 PHE A 12 -1.566 -3.927 -20.878 1.00 64.32 H new ATOM 0 HE1 PHE A 12 2.342 -1.144 -21.957 1.00 3.52 H new ATOM 0 HE2 PHE A 12 0.270 -4.860 -22.219 1.00 43.44 H new ATOM 0 HZ PHE A 12 2.230 -3.469 -22.758 1.00 42.21 H new ATOM 219 N GLY A 13 -4.686 0.281 -20.086 1.00 64.03 N ATOM 220 CA GLY A 13 -6.086 0.185 -20.453 1.00 54.33 C ATOM 221 C GLY A 13 -6.778 1.534 -20.460 1.00 5.41 C ATOM 222 O GLY A 13 -7.944 1.641 -20.840 1.00 23.13 O ATOM 0 H GLY A 13 -4.504 0.788 -19.220 1.00 64.03 H new ATOM 0 HA2 GLY A 13 -6.169 -0.267 -21.441 1.00 54.33 H new ATOM 0 HA3 GLY A 13 -6.597 -0.478 -19.755 1.00 54.33 H new ATOM 226 N VAL A 14 -6.058 2.569 -20.037 1.00 25.53 N ATOM 227 CA VAL A 14 -6.609 3.918 -19.995 1.00 24.34 C ATOM 228 C VAL A 14 -6.460 4.614 -21.342 1.00 44.54 C ATOM 229 O VAL A 14 -7.268 5.471 -21.704 1.00 21.21 O ATOM 230 CB VAL A 14 -5.924 4.770 -18.910 1.00 2.21 C ATOM 231 CG1 VAL A 14 -4.509 5.135 -19.331 1.00 64.15 C ATOM 232 CG2 VAL A 14 -6.741 6.020 -18.620 1.00 73.10 C ATOM 0 H VAL A 14 -5.092 2.498 -19.719 1.00 25.53 H new ATOM 0 HA VAL A 14 -7.668 3.821 -19.755 1.00 24.34 H new ATOM 0 HB VAL A 14 -5.865 4.181 -17.995 1.00 2.21 H new ATOM 0 HG11 VAL A 14 -4.041 5.737 -18.552 1.00 64.15 H new ATOM 0 HG12 VAL A 14 -3.929 4.225 -19.484 1.00 64.15 H new ATOM 0 HG13 VAL A 14 -4.541 5.705 -20.259 1.00 64.15 H new ATOM 0 HG21 VAL A 14 -6.242 6.610 -17.851 1.00 73.10 H new ATOM 0 HG22 VAL A 14 -6.834 6.613 -19.530 1.00 73.10 H new ATOM 0 HG23 VAL A 14 -7.733 5.733 -18.271 1.00 73.10 H new ATOM 242 N LEU A 15 -5.422 4.242 -22.083 1.00 5.01 N ATOM 243 CA LEU A 15 -5.166 4.831 -23.393 1.00 22.20 C ATOM 244 C LEU A 15 -6.018 4.162 -24.466 1.00 72.34 C ATOM 245 O LEU A 15 -5.940 4.512 -25.643 1.00 71.22 O ATOM 246 CB LEU A 15 -3.684 4.704 -23.750 1.00 42.42 C ATOM 247 CG LEU A 15 -3.102 3.291 -23.712 1.00 33.30 C ATOM 248 CD1 LEU A 15 -3.487 2.521 -24.966 1.00 11.11 C ATOM 249 CD2 LEU A 15 -1.589 3.340 -23.558 1.00 12.42 C ATOM 0 H LEU A 15 -4.744 3.535 -21.799 1.00 5.01 H new ATOM 0 HA LEU A 15 -5.434 5.887 -23.348 1.00 22.20 H new ATOM 0 HB2 LEU A 15 -3.536 5.109 -24.751 1.00 42.42 H new ATOM 0 HB3 LEU A 15 -3.111 5.330 -23.065 1.00 42.42 H new ATOM 0 HG LEU A 15 -3.518 2.771 -22.849 1.00 33.30 H new ATOM 0 HD11 LEU A 15 -3.064 1.518 -24.921 1.00 11.11 H new ATOM 0 HD12 LEU A 15 -4.573 2.454 -25.033 1.00 11.11 H new ATOM 0 HD13 LEU A 15 -3.101 3.039 -25.844 1.00 11.11 H new ATOM 0 HD21 LEU A 15 -1.193 2.325 -23.533 1.00 12.42 H new ATOM 0 HD22 LEU A 15 -1.155 3.878 -24.400 1.00 12.42 H new ATOM 0 HD23 LEU A 15 -1.334 3.852 -22.630 1.00 12.42 H new ATOM 261 N GLY A 16 -6.834 3.197 -24.051 1.00 52.43 N ATOM 262 CA GLY A 16 -7.691 2.496 -24.989 1.00 53.02 C ATOM 263 C GLY A 16 -8.560 3.439 -25.798 1.00 44.11 C ATOM 264 O GLY A 16 -9.049 3.079 -26.868 1.00 41.03 O ATOM 0 H GLY A 16 -6.916 2.889 -23.082 1.00 52.43 H new ATOM 0 HA2 GLY A 16 -7.075 1.904 -25.666 1.00 53.02 H new ATOM 0 HA3 GLY A 16 -8.327 1.799 -24.444 1.00 53.02 H new ATOM 268 N ALA A 17 -8.753 4.650 -25.285 1.00 62.21 N ATOM 269 CA ALA A 17 -9.568 5.647 -25.967 1.00 42.32 C ATOM 270 C ALA A 17 -8.698 6.734 -26.590 1.00 12.32 C ATOM 271 O ALA A 17 -9.170 7.532 -27.399 1.00 50.03 O ATOM 272 CB ALA A 17 -10.571 6.260 -25.001 1.00 4.12 C ATOM 0 H ALA A 17 -8.356 4.964 -24.399 1.00 62.21 H new ATOM 0 HA ALA A 17 -10.112 5.149 -26.770 1.00 42.32 H new ATOM 0 HB1 ALA A 17 -11.173 7.003 -25.524 1.00 4.12 H new ATOM 0 HB2 ALA A 17 -11.221 5.479 -24.607 1.00 4.12 H new ATOM 0 HB3 ALA A 17 -10.039 6.738 -24.179 1.00 4.12 H new ATOM 278 N ALA A 18 -7.426 6.760 -26.206 1.00 70.11 N ATOM 279 CA ALA A 18 -6.490 7.748 -26.728 1.00 55.30 C ATOM 280 C ALA A 18 -5.830 7.255 -28.011 1.00 53.52 C ATOM 281 O ALA A 18 -5.659 8.016 -28.965 1.00 23.20 O ATOM 282 CB ALA A 18 -5.435 8.080 -25.683 1.00 35.20 C ATOM 0 H ALA A 18 -7.020 6.108 -25.535 1.00 70.11 H new ATOM 0 HA ALA A 18 -7.050 8.653 -26.963 1.00 55.30 H new ATOM 0 HB1 ALA A 18 -4.743 8.819 -26.087 1.00 35.20 H new ATOM 0 HB2 ALA A 18 -5.918 8.484 -24.793 1.00 35.20 H new ATOM 0 HB3 ALA A 18 -4.887 7.176 -25.419 1.00 35.20 H new ATOM 288 N LEU A 19 -5.461 5.980 -28.029 1.00 20.55 N ATOM 289 CA LEU A 19 -4.818 5.385 -29.195 1.00 73.23 C ATOM 290 C LEU A 19 -5.858 4.880 -30.191 1.00 64.21 C ATOM 291 O LEU A 19 -5.554 4.667 -31.365 1.00 51.04 O ATOM 292 CB LEU A 19 -3.904 4.235 -28.768 1.00 50.30 C ATOM 293 CG LEU A 19 -2.746 3.912 -29.713 1.00 32.21 C ATOM 294 CD1 LEU A 19 -1.457 3.719 -28.930 1.00 64.34 C ATOM 295 CD2 LEU A 19 -3.062 2.673 -30.539 1.00 3.14 C ATOM 0 H LEU A 19 -5.596 5.337 -27.249 1.00 20.55 H new ATOM 0 HA LEU A 19 -4.219 6.155 -29.681 1.00 73.23 H new ATOM 0 HB2 LEU A 19 -3.491 4.470 -27.787 1.00 50.30 H new ATOM 0 HB3 LEU A 19 -4.512 3.338 -28.651 1.00 50.30 H new ATOM 0 HG LEU A 19 -2.611 4.753 -30.393 1.00 32.21 H new ATOM 0 HD11 LEU A 19 -0.644 3.490 -29.619 1.00 64.34 H new ATOM 0 HD12 LEU A 19 -1.223 4.633 -28.383 1.00 64.34 H new ATOM 0 HD13 LEU A 19 -1.579 2.896 -28.226 1.00 64.34 H new ATOM 0 HD21 LEU A 19 -2.227 2.458 -31.206 1.00 3.14 H new ATOM 0 HD22 LEU A 19 -3.224 1.824 -29.875 1.00 3.14 H new ATOM 0 HD23 LEU A 19 -3.962 2.849 -31.129 1.00 3.14 H new ATOM 307 N ILE A 20 -7.084 4.692 -29.715 1.00 3.32 N ATOM 308 CA ILE A 20 -8.168 4.216 -30.564 1.00 71.12 C ATOM 309 C ILE A 20 -9.137 5.344 -30.903 1.00 61.42 C ATOM 310 O ILE A 20 -9.883 5.263 -31.878 1.00 50.21 O ATOM 311 CB ILE A 20 -8.947 3.070 -29.893 1.00 31.53 C ATOM 312 CG1 ILE A 20 -7.979 2.019 -29.345 1.00 35.35 C ATOM 313 CG2 ILE A 20 -9.918 2.439 -30.880 1.00 51.41 C ATOM 314 CD1 ILE A 20 -7.135 1.359 -30.412 1.00 53.24 C ATOM 0 H ILE A 20 -7.351 4.862 -28.745 1.00 3.32 H new ATOM 0 HA ILE A 20 -7.710 3.845 -31.481 1.00 71.12 H new ATOM 0 HB ILE A 20 -9.520 3.479 -29.061 1.00 31.53 H new ATOM 0 HG12 ILE A 20 -7.322 2.489 -28.613 1.00 35.35 H new ATOM 0 HG13 ILE A 20 -8.548 1.253 -28.818 1.00 35.35 H new ATOM 0 HG21 ILE A 20 -10.461 1.631 -30.390 1.00 51.41 H new ATOM 0 HG22 ILE A 20 -10.625 3.193 -31.227 1.00 51.41 H new ATOM 0 HG23 ILE A 20 -9.365 2.041 -31.731 1.00 51.41 H new ATOM 0 HD11 ILE A 20 -6.473 0.626 -29.951 1.00 53.24 H new ATOM 0 HD12 ILE A 20 -7.784 0.860 -31.132 1.00 53.24 H new ATOM 0 HD13 ILE A 20 -6.539 2.115 -30.924 1.00 53.24 H new ATOM 326 N GLY A 21 -9.118 6.397 -30.091 1.00 74.35 N ATOM 327 CA GLY A 21 -9.998 7.527 -30.323 1.00 14.21 C ATOM 328 C GLY A 21 -9.353 8.598 -31.180 1.00 12.22 C ATOM 329 O GLY A 21 -9.779 9.753 -31.168 1.00 34.44 O ATOM 0 H GLY A 21 -8.509 6.487 -29.277 1.00 74.35 H new ATOM 0 HA2 GLY A 21 -10.911 7.179 -30.807 1.00 14.21 H new ATOM 0 HA3 GLY A 21 -10.290 7.959 -29.366 1.00 14.21 H new ATOM 333 N ALA A 22 -8.321 8.216 -31.925 1.00 33.31 N ATOM 334 CA ALA A 22 -7.616 9.152 -32.792 1.00 34.22 C ATOM 335 C ALA A 22 -6.969 8.429 -33.968 1.00 42.43 C ATOM 336 O ALA A 22 -7.124 8.836 -35.120 1.00 50.31 O ATOM 337 CB ALA A 22 -6.568 9.919 -31.999 1.00 73.50 C ATOM 0 H ALA A 22 -7.954 7.264 -31.946 1.00 33.31 H new ATOM 0 HA ALA A 22 -8.343 9.860 -33.190 1.00 34.22 H new ATOM 0 HB1 ALA A 22 -6.049 10.614 -32.659 1.00 73.50 H new ATOM 0 HB2 ALA A 22 -7.053 10.474 -31.196 1.00 73.50 H new ATOM 0 HB3 ALA A 22 -5.850 9.219 -31.573 1.00 73.50 H new ATOM 343 N ILE A 23 -6.243 7.357 -33.671 1.00 4.10 N ATOM 344 CA ILE A 23 -5.572 6.579 -34.705 1.00 30.42 C ATOM 345 C ILE A 23 -6.582 5.863 -35.596 1.00 3.20 C ATOM 346 O ILE A 23 -6.338 5.654 -36.784 1.00 3.31 O ATOM 347 CB ILE A 23 -4.615 5.538 -34.094 1.00 72.21 C ATOM 348 CG1 ILE A 23 -3.734 6.188 -33.026 1.00 4.11 C ATOM 349 CG2 ILE A 23 -3.760 4.903 -35.180 1.00 44.33 C ATOM 350 CD1 ILE A 23 -2.929 7.362 -33.539 1.00 13.01 C ATOM 0 H ILE A 23 -6.104 7.007 -32.723 1.00 4.10 H new ATOM 0 HA ILE A 23 -4.995 7.283 -35.305 1.00 30.42 H new ATOM 0 HB ILE A 23 -5.208 4.755 -33.621 1.00 72.21 H new ATOM 0 HG12 ILE A 23 -4.364 6.522 -32.201 1.00 4.11 H new ATOM 0 HG13 ILE A 23 -3.052 5.439 -32.623 1.00 4.11 H new ATOM 0 HG21 ILE A 23 -3.089 4.170 -34.733 1.00 44.33 H new ATOM 0 HG22 ILE A 23 -4.404 4.409 -35.908 1.00 44.33 H new ATOM 0 HG23 ILE A 23 -3.174 5.674 -35.679 1.00 44.33 H new ATOM 0 HD11 ILE A 23 -2.328 7.773 -32.728 1.00 13.01 H new ATOM 0 HD12 ILE A 23 -2.273 7.030 -34.344 1.00 13.01 H new ATOM 0 HD13 ILE A 23 -3.605 8.130 -33.915 1.00 13.01 H new ATOM 362 N ALA A 24 -7.717 5.492 -35.014 1.00 73.42 N ATOM 363 CA ALA A 24 -8.766 4.803 -35.756 1.00 51.23 C ATOM 364 C ALA A 24 -8.210 3.593 -36.498 1.00 23.50 C ATOM 365 O ALA A 24 -8.051 3.601 -37.719 1.00 1.32 O ATOM 366 CB ALA A 24 -9.437 5.759 -36.731 1.00 53.23 C ATOM 0 H ALA A 24 -7.934 5.657 -34.031 1.00 73.42 H new ATOM 0 HA ALA A 24 -9.509 4.448 -35.042 1.00 51.23 H new ATOM 0 HB1 ALA A 24 -10.218 5.231 -37.278 1.00 53.23 H new ATOM 0 HB2 ALA A 24 -9.878 6.590 -36.181 1.00 53.23 H new ATOM 0 HB3 ALA A 24 -8.696 6.141 -37.434 1.00 53.23 H new ATOM 372 N PRO A 25 -7.905 2.525 -35.745 1.00 50.02 N ATOM 373 CA PRO A 25 -7.361 1.287 -36.311 1.00 32.23 C ATOM 374 C PRO A 25 -8.390 0.529 -37.143 1.00 61.10 C ATOM 375 O PRO A 25 -8.097 0.077 -38.250 1.00 52.44 O ATOM 376 CB PRO A 25 -6.970 0.474 -35.074 1.00 71.21 C ATOM 377 CG PRO A 25 -7.854 0.986 -33.989 1.00 64.43 C ATOM 378 CD PRO A 25 -8.068 2.444 -34.284 1.00 15.51 C ATOM 0 HA PRO A 25 -6.532 1.480 -36.991 1.00 32.23 H new ATOM 0 HB2 PRO A 25 -7.121 -0.593 -35.237 1.00 71.21 H new ATOM 0 HB3 PRO A 25 -5.918 0.612 -34.826 1.00 71.21 H new ATOM 0 HG2 PRO A 25 -8.802 0.448 -33.971 1.00 64.43 H new ATOM 0 HG3 PRO A 25 -7.392 0.849 -33.011 1.00 64.43 H new ATOM 0 HD2 PRO A 25 -9.058 2.776 -33.971 1.00 15.51 H new ATOM 0 HD3 PRO A 25 -7.343 3.070 -33.764 1.00 15.51 H new ATOM 386 N LYS A 26 -9.596 0.393 -36.603 1.00 74.33 N ATOM 387 CA LYS A 26 -10.670 -0.309 -37.296 1.00 73.03 C ATOM 388 C LYS A 26 -11.952 -0.293 -36.470 1.00 74.22 C ATOM 389 O LYS A 26 -13.047 -0.116 -37.006 1.00 44.40 O ATOM 390 CB LYS A 26 -10.258 -1.753 -37.589 1.00 63.25 C ATOM 391 CG LYS A 26 -11.398 -2.622 -38.091 1.00 52.34 C ATOM 392 CD LYS A 26 -10.900 -3.712 -39.025 1.00 42.23 C ATOM 393 CE LYS A 26 -10.033 -4.722 -38.290 1.00 24.20 C ATOM 394 NZ LYS A 26 -10.525 -6.115 -38.477 1.00 23.34 N ATOM 0 H LYS A 26 -9.855 0.760 -35.687 1.00 74.33 H new ATOM 0 HA LYS A 26 -10.858 0.207 -38.238 1.00 73.03 H new ATOM 0 HB2 LYS A 26 -9.460 -1.751 -38.332 1.00 63.25 H new ATOM 0 HB3 LYS A 26 -9.847 -2.196 -36.682 1.00 63.25 H new ATOM 0 HG2 LYS A 26 -11.912 -3.075 -37.243 1.00 52.34 H new ATOM 0 HG3 LYS A 26 -12.128 -2.001 -38.611 1.00 52.34 H new ATOM 0 HD2 LYS A 26 -11.751 -4.222 -39.477 1.00 42.23 H new ATOM 0 HD3 LYS A 26 -10.329 -3.263 -39.838 1.00 42.23 H new ATOM 0 HE2 LYS A 26 -9.006 -4.648 -38.648 1.00 24.20 H new ATOM 0 HE3 LYS A 26 -10.018 -4.482 -37.227 1.00 24.20 H new ATOM 0 HZ1 LYS A 26 -9.907 -6.774 -37.961 1.00 23.34 H new ATOM 0 HZ2 LYS A 26 -11.496 -6.192 -38.112 1.00 23.34 H new ATOM 0 HZ3 LYS A 26 -10.516 -6.353 -39.489 1.00 23.34 H new ATOM 408 N LYS A 27 -11.810 -0.479 -35.162 1.00 53.42 N ATOM 409 CA LYS A 27 -12.956 -0.483 -34.261 1.00 32.04 C ATOM 410 C LYS A 27 -14.039 -1.433 -34.762 1.00 14.11 C ATOM 411 O LYS A 27 -15.155 -1.448 -34.241 1.00 22.53 O ATOM 412 CB LYS A 27 -13.527 0.930 -34.121 1.00 41.10 C ATOM 413 CG LYS A 27 -12.465 1.998 -33.922 1.00 33.25 C ATOM 414 CD LYS A 27 -13.063 3.394 -33.968 1.00 10.01 C ATOM 415 CE LYS A 27 -13.194 3.897 -35.397 1.00 40.13 C ATOM 416 NZ LYS A 27 -13.824 5.245 -35.455 1.00 52.04 N ATOM 0 H LYS A 27 -10.912 -0.629 -34.702 1.00 53.42 H new ATOM 0 HA LYS A 27 -12.617 -0.829 -33.285 1.00 32.04 H new ATOM 0 HB2 LYS A 27 -14.107 1.168 -35.012 1.00 41.10 H new ATOM 0 HB3 LYS A 27 -14.216 0.953 -33.277 1.00 41.10 H new ATOM 0 HG2 LYS A 27 -11.969 1.845 -32.964 1.00 33.25 H new ATOM 0 HG3 LYS A 27 -11.702 1.902 -34.695 1.00 33.25 H new ATOM 0 HD2 LYS A 27 -14.044 3.387 -33.492 1.00 10.01 H new ATOM 0 HD3 LYS A 27 -12.436 4.078 -33.396 1.00 10.01 H new ATOM 0 HE2 LYS A 27 -12.208 3.937 -35.860 1.00 40.13 H new ATOM 0 HE3 LYS A 27 -13.790 3.192 -35.977 1.00 40.13 H new ATOM 0 HZ1 LYS A 27 -13.895 5.552 -36.446 1.00 52.04 H new ATOM 0 HZ2 LYS A 27 -14.775 5.202 -35.036 1.00 52.04 H new ATOM 0 HZ3 LYS A 27 -13.242 5.923 -34.923 1.00 52.04 H new TER 430 LYS A 27