USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 185 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 7 LYS NZ :NH3+ -123:sc= -1.79! (180deg=-5.49!) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.00701 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 34 N ALA A 4 1.032 -1.424 -5.752 1.00 74.10 N ATOM 35 CA ALA A 4 -0.266 -1.975 -6.122 1.00 32.11 C ATOM 36 C ALA A 4 -1.362 -0.921 -6.011 1.00 12.34 C ATOM 37 O ALA A 4 -2.429 -1.053 -6.611 1.00 63.51 O ATOM 38 CB ALA A 4 -0.597 -3.177 -5.250 1.00 31.21 C ATOM 0 HA ALA A 4 -0.213 -2.298 -7.162 1.00 32.11 H new ATOM 0 HB1 ALA A 4 -1.569 -3.578 -5.537 1.00 31.21 H new ATOM 0 HB2 ALA A 4 0.166 -3.944 -5.383 1.00 31.21 H new ATOM 0 HB3 ALA A 4 -0.626 -2.871 -4.204 1.00 31.21 H new ATOM 44 N VAL A 5 -1.093 0.127 -5.238 1.00 21.11 N ATOM 45 CA VAL A 5 -2.056 1.205 -5.048 1.00 74.42 C ATOM 46 C VAL A 5 -2.545 1.747 -6.387 1.00 21.04 C ATOM 47 O VAL A 5 -3.728 2.046 -6.553 1.00 51.03 O ATOM 48 CB VAL A 5 -1.452 2.360 -4.228 1.00 61.04 C ATOM 49 CG1 VAL A 5 -0.348 3.052 -5.014 1.00 14.11 C ATOM 50 CG2 VAL A 5 -2.534 3.351 -3.827 1.00 21.01 C ATOM 0 H VAL A 5 -0.216 0.252 -4.733 1.00 21.11 H new ATOM 0 HA VAL A 5 -2.899 0.784 -4.500 1.00 74.42 H new ATOM 0 HB VAL A 5 -1.014 1.948 -3.319 1.00 61.04 H new ATOM 0 HG11 VAL A 5 0.067 3.865 -4.419 1.00 14.11 H new ATOM 0 HG12 VAL A 5 0.439 2.334 -5.246 1.00 14.11 H new ATOM 0 HG13 VAL A 5 -0.758 3.453 -5.941 1.00 14.11 H new ATOM 0 HG21 VAL A 5 -2.089 4.161 -3.248 1.00 21.01 H new ATOM 0 HG22 VAL A 5 -3.003 3.760 -4.722 1.00 21.01 H new ATOM 0 HG23 VAL A 5 -3.286 2.844 -3.223 1.00 21.01 H new ATOM 60 N LEU A 6 -1.627 1.871 -7.339 1.00 1.23 N ATOM 61 CA LEU A 6 -1.964 2.377 -8.665 1.00 3.42 C ATOM 62 C LEU A 6 -2.653 1.302 -9.499 1.00 41.52 C ATOM 63 O LEU A 6 -3.498 1.602 -10.342 1.00 54.44 O ATOM 64 CB LEU A 6 -0.703 2.865 -9.381 1.00 53.33 C ATOM 65 CG LEU A 6 0.473 1.889 -9.409 1.00 5.33 C ATOM 66 CD1 LEU A 6 0.974 1.697 -10.832 1.00 22.32 C ATOM 67 CD2 LEU A 6 1.597 2.383 -8.508 1.00 73.33 C ATOM 0 H LEU A 6 -0.644 1.628 -7.218 1.00 1.23 H new ATOM 0 HA LEU A 6 -2.653 3.213 -8.544 1.00 3.42 H new ATOM 0 HB2 LEU A 6 -0.967 3.115 -10.409 1.00 53.33 H new ATOM 0 HB3 LEU A 6 -0.372 3.787 -8.904 1.00 53.33 H new ATOM 0 HG LEU A 6 0.130 0.925 -9.034 1.00 5.33 H new ATOM 0 HD11 LEU A 6 1.811 0.999 -10.832 1.00 22.32 H new ATOM 0 HD12 LEU A 6 0.170 1.299 -11.450 1.00 22.32 H new ATOM 0 HD13 LEU A 6 1.301 2.656 -11.235 1.00 22.32 H new ATOM 0 HD21 LEU A 6 2.426 1.676 -8.540 1.00 73.33 H new ATOM 0 HD22 LEU A 6 1.938 3.359 -8.854 1.00 73.33 H new ATOM 0 HD23 LEU A 6 1.232 2.468 -7.484 1.00 73.33 H new ATOM 79 N LYS A 7 -2.287 0.048 -9.257 1.00 55.21 N ATOM 80 CA LYS A 7 -2.872 -1.073 -9.983 1.00 32.22 C ATOM 81 C LYS A 7 -4.331 -1.278 -9.585 1.00 44.52 C ATOM 82 O LYS A 7 -5.213 -1.351 -10.440 1.00 52.23 O ATOM 83 CB LYS A 7 -2.075 -2.352 -9.715 1.00 15.04 C ATOM 84 CG LYS A 7 -0.843 -2.496 -10.590 1.00 41.44 C ATOM 85 CD LYS A 7 0.403 -1.979 -9.889 1.00 75.44 C ATOM 86 CE LYS A 7 1.636 -2.119 -10.769 1.00 34.32 C ATOM 87 NZ LYS A 7 2.666 -1.094 -10.446 1.00 63.01 N ATOM 0 H LYS A 7 -1.588 -0.218 -8.564 1.00 55.21 H new ATOM 0 HA LYS A 7 -2.833 -0.844 -11.048 1.00 32.22 H new ATOM 0 HB2 LYS A 7 -1.771 -2.368 -8.668 1.00 15.04 H new ATOM 0 HB3 LYS A 7 -2.724 -3.214 -9.871 1.00 15.04 H new ATOM 0 HG2 LYS A 7 -0.704 -3.544 -10.855 1.00 41.44 H new ATOM 0 HG3 LYS A 7 -0.991 -1.949 -11.521 1.00 41.44 H new ATOM 0 HD2 LYS A 7 0.263 -0.932 -9.621 1.00 75.44 H new ATOM 0 HD3 LYS A 7 0.554 -2.529 -8.960 1.00 75.44 H new ATOM 0 HE2 LYS A 7 2.062 -3.114 -10.642 1.00 34.32 H new ATOM 0 HE3 LYS A 7 1.347 -2.027 -11.816 1.00 34.32 H new ATOM 0 HZ1 LYS A 7 2.889 -0.545 -11.301 1.00 63.01 H new ATOM 0 HZ2 LYS A 7 2.302 -0.456 -9.710 1.00 63.01 H new ATOM 0 HZ3 LYS A 7 3.527 -1.564 -10.102 1.00 63.01 H new ATOM 101 N VAL A 8 -4.577 -1.367 -8.282 1.00 70.40 N ATOM 102 CA VAL A 8 -5.929 -1.560 -7.771 1.00 61.41 C ATOM 103 C VAL A 8 -6.893 -0.544 -8.371 1.00 15.40 C ATOM 104 O VAL A 8 -8.094 -0.798 -8.479 1.00 22.42 O ATOM 105 CB VAL A 8 -5.970 -1.447 -6.236 1.00 31.14 C ATOM 106 CG1 VAL A 8 -5.171 -2.572 -5.595 1.00 40.23 C ATOM 107 CG2 VAL A 8 -5.449 -0.090 -5.788 1.00 11.21 C ATOM 0 H VAL A 8 -3.858 -1.309 -7.561 1.00 70.40 H new ATOM 0 HA VAL A 8 -6.237 -2.564 -8.062 1.00 61.41 H new ATOM 0 HB VAL A 8 -7.006 -1.539 -5.910 1.00 31.14 H new ATOM 0 HG11 VAL A 8 -5.212 -2.475 -4.510 1.00 40.23 H new ATOM 0 HG12 VAL A 8 -5.594 -3.532 -5.890 1.00 40.23 H new ATOM 0 HG13 VAL A 8 -4.134 -2.516 -5.925 1.00 40.23 H new ATOM 0 HG21 VAL A 8 -5.485 -0.027 -4.700 1.00 11.21 H new ATOM 0 HG22 VAL A 8 -4.420 0.034 -6.125 1.00 11.21 H new ATOM 0 HG23 VAL A 8 -6.068 0.697 -6.217 1.00 11.21 H new ATOM 117 N LEU A 9 -6.362 0.610 -8.761 1.00 25.42 N ATOM 118 CA LEU A 9 -7.175 1.667 -9.351 1.00 72.33 C ATOM 119 C LEU A 9 -7.984 1.137 -10.531 1.00 31.42 C ATOM 120 O LEU A 9 -9.121 1.554 -10.756 1.00 63.35 O ATOM 121 CB LEU A 9 -6.288 2.826 -9.807 1.00 4.21 C ATOM 122 CG LEU A 9 -5.320 3.382 -8.761 1.00 55.21 C ATOM 123 CD1 LEU A 9 -4.666 4.659 -9.265 1.00 10.21 C ATOM 124 CD2 LEU A 9 -6.044 3.634 -7.446 1.00 41.33 C ATOM 0 H LEU A 9 -5.371 0.837 -8.679 1.00 25.42 H new ATOM 0 HA LEU A 9 -7.868 2.026 -8.590 1.00 72.33 H new ATOM 0 HB2 LEU A 9 -5.709 2.497 -10.670 1.00 4.21 H new ATOM 0 HB3 LEU A 9 -6.931 3.638 -10.146 1.00 4.21 H new ATOM 0 HG LEU A 9 -4.538 2.642 -8.587 1.00 55.21 H new ATOM 0 HD11 LEU A 9 -3.981 5.040 -8.508 1.00 10.21 H new ATOM 0 HD12 LEU A 9 -4.114 4.448 -10.181 1.00 10.21 H new ATOM 0 HD13 LEU A 9 -5.434 5.405 -9.468 1.00 10.21 H new ATOM 0 HD21 LEU A 9 -5.340 4.029 -6.713 1.00 41.33 H new ATOM 0 HD22 LEU A 9 -6.846 4.355 -7.605 1.00 41.33 H new ATOM 0 HD23 LEU A 9 -6.465 2.699 -7.077 1.00 41.33 H new ATOM 136 N THR A 10 -7.392 0.212 -11.281 1.00 4.24 N ATOM 137 CA THR A 10 -8.057 -0.376 -12.436 1.00 62.12 C ATOM 138 C THR A 10 -8.820 -1.637 -12.048 1.00 60.31 C ATOM 139 O THR A 10 -9.873 -1.937 -12.612 1.00 20.20 O ATOM 140 CB THR A 10 -7.049 -0.721 -13.549 1.00 31.51 C ATOM 141 OG1 THR A 10 -6.173 0.388 -13.778 1.00 22.33 O ATOM 142 CG2 THR A 10 -7.770 -1.079 -14.840 1.00 31.43 C ATOM 0 H THR A 10 -6.453 -0.146 -11.108 1.00 4.24 H new ATOM 0 HA THR A 10 -8.759 0.369 -12.810 1.00 62.12 H new ATOM 0 HB THR A 10 -6.466 -1.583 -13.226 1.00 31.51 H new ATOM 0 HG1 THR A 10 -5.534 0.160 -14.486 1.00 22.33 H new ATOM 0 HG21 THR A 10 -7.038 -1.319 -15.611 1.00 31.43 H new ATOM 0 HG22 THR A 10 -8.414 -1.942 -14.670 1.00 31.43 H new ATOM 0 HG23 THR A 10 -8.376 -0.233 -15.165 1.00 31.43 H new ATOM 150 N THR A 11 -8.283 -2.374 -11.080 1.00 72.35 N ATOM 151 CA THR A 11 -8.914 -3.604 -10.617 1.00 44.11 C ATOM 152 C THR A 11 -10.215 -3.310 -9.880 1.00 74.52 C ATOM 153 O THR A 11 -11.086 -4.172 -9.772 1.00 35.44 O ATOM 154 CB THR A 11 -7.978 -4.399 -9.687 1.00 11.34 C ATOM 155 OG1 THR A 11 -6.620 -4.251 -10.115 1.00 3.43 O ATOM 156 CG2 THR A 11 -8.353 -5.873 -9.673 1.00 70.03 C ATOM 0 H THR A 11 -7.413 -2.140 -10.602 1.00 72.35 H new ATOM 0 HA THR A 11 -9.129 -4.203 -11.502 1.00 44.11 H new ATOM 0 HB THR A 11 -8.085 -4.004 -8.677 1.00 11.34 H new ATOM 0 HG1 THR A 11 -6.032 -4.758 -9.517 1.00 3.43 H new ATOM 0 HG21 THR A 11 -7.678 -6.414 -9.010 1.00 70.03 H new ATOM 0 HG22 THR A 11 -9.378 -5.984 -9.318 1.00 70.03 H new ATOM 0 HG23 THR A 11 -8.272 -6.279 -10.682 1.00 70.03 H new ATOM 164 N GLY A 12 -10.342 -2.087 -9.375 1.00 44.13 N ATOM 165 CA GLY A 12 -11.541 -1.702 -8.655 1.00 52.42 C ATOM 166 C GLY A 12 -12.726 -1.486 -9.576 1.00 1.31 C ATOM 167 O GLY A 12 -13.877 -1.524 -9.139 1.00 22.33 O ATOM 0 H GLY A 12 -9.635 -1.356 -9.452 1.00 44.13 H new ATOM 0 HA2 GLY A 12 -11.787 -2.474 -7.926 1.00 52.42 H new ATOM 0 HA3 GLY A 12 -11.347 -0.786 -8.096 1.00 52.42 H new ATOM 171 N LEU A 13 -12.446 -1.256 -10.854 1.00 5.01 N ATOM 172 CA LEU A 13 -13.497 -1.031 -11.840 1.00 33.05 C ATOM 173 C LEU A 13 -14.366 -2.274 -12.002 1.00 61.34 C ATOM 174 O LEU A 13 -15.580 -2.244 -11.801 1.00 52.02 O ATOM 175 CB LEU A 13 -12.886 -0.642 -13.187 1.00 13.23 C ATOM 176 CG LEU A 13 -13.678 -1.056 -14.428 1.00 20.04 C ATOM 177 CD1 LEU A 13 -15.045 -0.390 -14.435 1.00 72.03 C ATOM 178 CD2 LEU A 13 -12.907 -0.709 -15.693 1.00 24.33 C ATOM 0 H LEU A 13 -11.499 -1.220 -11.232 1.00 5.01 H new ATOM 0 HA LEU A 13 -14.126 -0.214 -11.485 1.00 33.05 H new ATOM 0 HB2 LEU A 13 -12.758 0.440 -13.206 1.00 13.23 H new ATOM 0 HB3 LEU A 13 -11.891 -1.082 -13.252 1.00 13.23 H new ATOM 0 HG LEU A 13 -13.823 -2.136 -14.400 1.00 20.04 H new ATOM 0 HD11 LEU A 13 -15.594 -0.696 -15.325 1.00 72.03 H new ATOM 0 HD12 LEU A 13 -15.600 -0.689 -13.546 1.00 72.03 H new ATOM 0 HD13 LEU A 13 -14.922 0.693 -14.439 1.00 72.03 H new ATOM 0 HD21 LEU A 13 -13.486 -1.011 -16.566 1.00 24.33 H new ATOM 0 HD22 LEU A 13 -12.731 0.366 -15.728 1.00 24.33 H new ATOM 0 HD23 LEU A 13 -11.951 -1.233 -15.692 1.00 24.33 H new ATOM 190 N PRO A 14 -13.731 -3.396 -12.373 1.00 43.25 N ATOM 191 CA PRO A 14 -14.426 -4.672 -12.569 1.00 3.43 C ATOM 192 C PRO A 14 -14.920 -5.269 -11.256 1.00 20.32 C ATOM 193 O PRO A 14 -15.886 -6.031 -11.235 1.00 13.04 O ATOM 194 CB PRO A 14 -13.354 -5.568 -13.194 1.00 44.50 C ATOM 195 CG PRO A 14 -12.060 -4.988 -12.734 1.00 74.14 C ATOM 196 CD PRO A 14 -12.285 -3.505 -12.631 1.00 2.14 C ATOM 0 HA PRO A 14 -15.319 -4.560 -13.185 1.00 3.43 H new ATOM 0 HB2 PRO A 14 -13.463 -6.602 -12.867 1.00 44.50 H new ATOM 0 HB3 PRO A 14 -13.423 -5.568 -14.282 1.00 44.50 H new ATOM 0 HG2 PRO A 14 -11.765 -5.406 -11.771 1.00 74.14 H new ATOM 0 HG3 PRO A 14 -11.259 -5.213 -13.438 1.00 74.14 H new ATOM 0 HD2 PRO A 14 -11.699 -3.065 -11.824 1.00 2.14 H new ATOM 0 HD3 PRO A 14 -12.001 -2.991 -13.549 1.00 2.14 H new ATOM 204 N ALA A 15 -14.251 -4.919 -10.162 1.00 40.53 N ATOM 205 CA ALA A 15 -14.624 -5.419 -8.845 1.00 53.41 C ATOM 206 C ALA A 15 -15.761 -4.596 -8.248 1.00 21.35 C ATOM 207 O ALA A 15 -16.542 -5.095 -7.436 1.00 61.10 O ATOM 208 CB ALA A 15 -13.419 -5.410 -7.916 1.00 72.13 C ATOM 0 H ALA A 15 -13.447 -4.291 -10.162 1.00 40.53 H new ATOM 0 HA ALA A 15 -14.973 -6.445 -8.958 1.00 53.41 H new ATOM 0 HB1 ALA A 15 -13.712 -5.786 -6.936 1.00 72.13 H new ATOM 0 HB2 ALA A 15 -12.636 -6.046 -8.329 1.00 72.13 H new ATOM 0 HB3 ALA A 15 -13.044 -4.391 -7.816 1.00 72.13 H new ATOM 214 N LEU A 16 -15.848 -3.334 -8.653 1.00 30.14 N ATOM 215 CA LEU A 16 -16.890 -2.441 -8.156 1.00 63.54 C ATOM 216 C LEU A 16 -18.275 -2.971 -8.511 1.00 34.52 C ATOM 217 O LEU A 16 -19.089 -3.248 -7.629 1.00 11.11 O ATOM 218 CB LEU A 16 -16.705 -1.038 -8.736 1.00 5.14 C ATOM 219 CG LEU A 16 -17.853 -0.056 -8.497 1.00 25.40 C ATOM 220 CD1 LEU A 16 -17.334 1.232 -7.877 1.00 25.40 C ATOM 221 CD2 LEU A 16 -18.585 0.234 -9.799 1.00 35.43 C ATOM 0 H LEU A 16 -15.210 -2.906 -9.324 1.00 30.14 H new ATOM 0 HA LEU A 16 -16.806 -2.393 -7.070 1.00 63.54 H new ATOM 0 HB2 LEU A 16 -15.794 -0.610 -8.317 1.00 5.14 H new ATOM 0 HB3 LEU A 16 -16.549 -1.129 -9.811 1.00 5.14 H new ATOM 0 HG LEU A 16 -18.557 -0.512 -7.801 1.00 25.40 H new ATOM 0 HD11 LEU A 16 -18.165 1.918 -7.714 1.00 25.40 H new ATOM 0 HD12 LEU A 16 -16.855 1.010 -6.923 1.00 25.40 H new ATOM 0 HD13 LEU A 16 -16.609 1.693 -8.548 1.00 25.40 H new ATOM 0 HD21 LEU A 16 -19.399 0.934 -9.611 1.00 35.43 H new ATOM 0 HD22 LEU A 16 -17.891 0.669 -10.518 1.00 35.43 H new ATOM 0 HD23 LEU A 16 -18.991 -0.694 -10.203 1.00 35.43 H new ATOM 233 N ILE A 17 -18.536 -3.113 -9.806 1.00 44.41 N ATOM 234 CA ILE A 17 -19.821 -3.613 -10.276 1.00 54.24 C ATOM 235 C ILE A 17 -19.984 -5.096 -9.960 1.00 5.43 C ATOM 236 O ILE A 17 -21.097 -5.580 -9.758 1.00 12.41 O ATOM 237 CB ILE A 17 -19.987 -3.402 -11.793 1.00 62.20 C ATOM 238 CG1 ILE A 17 -19.174 -4.443 -12.566 1.00 75.21 C ATOM 239 CG2 ILE A 17 -19.561 -1.994 -12.182 1.00 22.41 C ATOM 240 CD1 ILE A 17 -17.682 -4.203 -12.517 1.00 22.24 C ATOM 0 H ILE A 17 -17.874 -2.889 -10.549 1.00 44.41 H new ATOM 0 HA ILE A 17 -20.590 -3.046 -9.752 1.00 54.24 H new ATOM 0 HB ILE A 17 -21.039 -3.526 -12.049 1.00 62.20 H new ATOM 0 HG12 ILE A 17 -19.388 -5.432 -12.162 1.00 75.21 H new ATOM 0 HG13 ILE A 17 -19.499 -4.447 -13.606 1.00 75.21 H new ATOM 0 HG21 ILE A 17 -19.684 -1.860 -13.257 1.00 22.41 H new ATOM 0 HG22 ILE A 17 -20.178 -1.268 -11.653 1.00 22.41 H new ATOM 0 HG23 ILE A 17 -18.515 -1.844 -11.915 1.00 22.41 H new ATOM 0 HD11 ILE A 17 -17.170 -4.979 -13.086 1.00 22.24 H new ATOM 0 HD12 ILE A 17 -17.456 -3.228 -12.948 1.00 22.24 H new ATOM 0 HD13 ILE A 17 -17.343 -4.229 -11.481 1.00 22.24 H new ATOM 252 N SER A 18 -18.864 -5.812 -9.916 1.00 55.40 N ATOM 253 CA SER A 18 -18.882 -7.240 -9.626 1.00 31.55 C ATOM 254 C SER A 18 -19.567 -7.515 -8.290 1.00 51.12 C ATOM 255 O SER A 18 -20.200 -8.555 -8.107 1.00 64.01 O ATOM 256 CB SER A 18 -17.457 -7.796 -9.604 1.00 4.40 C ATOM 257 OG SER A 18 -17.416 -9.072 -8.991 1.00 22.45 O ATOM 0 H SER A 18 -17.934 -5.426 -10.078 1.00 55.40 H new ATOM 0 HA SER A 18 -19.447 -7.738 -10.414 1.00 31.55 H new ATOM 0 HB2 SER A 18 -17.075 -7.866 -10.623 1.00 4.40 H new ATOM 0 HB3 SER A 18 -16.804 -7.109 -9.065 1.00 4.40 H new ATOM 0 HG SER A 18 -16.495 -9.406 -8.991 1.00 22.45 H new ATOM 263 N TRP A 19 -19.436 -6.575 -7.361 1.00 41.14 N ATOM 264 CA TRP A 19 -20.042 -6.715 -6.042 1.00 41.50 C ATOM 265 C TRP A 19 -21.562 -6.775 -6.145 1.00 21.12 C ATOM 266 O TRP A 19 -22.195 -7.678 -5.596 1.00 45.20 O ATOM 267 CB TRP A 19 -19.625 -5.551 -5.141 1.00 53.21 C ATOM 268 CG TRP A 19 -19.567 -5.915 -3.688 1.00 73.45 C ATOM 269 CD1 TRP A 19 -18.444 -6.131 -2.942 1.00 34.22 C ATOM 270 CD2 TRP A 19 -20.680 -6.109 -2.808 1.00 50.34 C ATOM 271 NE1 TRP A 19 -18.792 -6.447 -1.650 1.00 40.05 N ATOM 272 CE2 TRP A 19 -20.157 -6.439 -1.543 1.00 15.14 C ATOM 273 CE3 TRP A 19 -22.066 -6.033 -2.966 1.00 14.13 C ATOM 274 CZ2 TRP A 19 -20.974 -6.694 -0.444 1.00 0.50 C ATOM 275 CZ3 TRP A 19 -22.875 -6.286 -1.874 1.00 75.25 C ATOM 276 CH2 TRP A 19 -22.328 -6.612 -0.627 1.00 23.44 C ATOM 0 H TRP A 19 -18.916 -5.708 -7.497 1.00 41.14 H new ATOM 0 HA TRP A 19 -19.689 -7.649 -5.604 1.00 41.50 H new ATOM 0 HB2 TRP A 19 -18.647 -5.189 -5.457 1.00 53.21 H new ATOM 0 HB3 TRP A 19 -20.327 -4.728 -5.274 1.00 53.21 H new ATOM 0 HD1 TRP A 19 -17.432 -6.064 -3.312 1.00 34.22 H new ATOM 0 HE1 TRP A 19 -18.139 -6.654 -0.894 1.00 40.05 H new ATOM 0 HE3 TRP A 19 -22.497 -5.781 -3.924 1.00 14.13 H new ATOM 0 HZ2 TRP A 19 -20.554 -6.947 0.518 1.00 0.50 H new ATOM 0 HZ3 TRP A 19 -23.948 -6.231 -1.985 1.00 75.25 H new ATOM 0 HH2 TRP A 19 -22.987 -6.802 0.207 1.00 23.44 H new ATOM 287 N ILE A 20 -22.142 -5.810 -6.850 1.00 62.15 N ATOM 288 CA ILE A 20 -23.588 -5.756 -7.025 1.00 41.14 C ATOM 289 C ILE A 20 -24.064 -6.828 -7.999 1.00 74.14 C ATOM 290 O ILE A 20 -25.177 -7.342 -7.879 1.00 42.12 O ATOM 291 CB ILE A 20 -24.042 -4.376 -7.536 1.00 42.35 C ATOM 292 CG1 ILE A 20 -25.559 -4.353 -7.731 1.00 33.42 C ATOM 293 CG2 ILE A 20 -23.331 -4.032 -8.837 1.00 24.42 C ATOM 294 CD1 ILE A 20 -26.137 -2.958 -7.815 1.00 33.11 C ATOM 0 H ILE A 20 -21.633 -5.055 -7.309 1.00 62.15 H new ATOM 0 HA ILE A 20 -24.031 -5.936 -6.046 1.00 41.14 H new ATOM 0 HB ILE A 20 -23.779 -3.625 -6.791 1.00 42.35 H new ATOM 0 HG12 ILE A 20 -25.808 -4.896 -8.643 1.00 33.42 H new ATOM 0 HG13 ILE A 20 -26.031 -4.884 -6.905 1.00 33.42 H new ATOM 0 HG21 ILE A 20 -23.663 -3.054 -9.185 1.00 24.42 H new ATOM 0 HG22 ILE A 20 -22.254 -4.011 -8.669 1.00 24.42 H new ATOM 0 HG23 ILE A 20 -23.566 -4.784 -9.590 1.00 24.42 H new ATOM 0 HD11 ILE A 20 -27.216 -3.019 -7.953 1.00 33.11 H new ATOM 0 HD12 ILE A 20 -25.919 -2.418 -6.894 1.00 33.11 H new ATOM 0 HD13 ILE A 20 -25.693 -2.430 -8.659 1.00 33.11 H new ATOM 306 N LYS A 21 -23.214 -7.163 -8.964 1.00 33.20 N ATOM 307 CA LYS A 21 -23.546 -8.177 -9.958 1.00 45.02 C ATOM 308 C LYS A 21 -23.687 -9.550 -9.309 1.00 63.01 C ATOM 309 O LYS A 21 -24.676 -10.251 -9.526 1.00 5.31 O ATOM 310 CB LYS A 21 -22.471 -8.224 -11.047 1.00 3.24 C ATOM 311 CG LYS A 21 -22.561 -7.079 -12.040 1.00 40.43 C ATOM 312 CD LYS A 21 -23.907 -7.056 -12.744 1.00 54.11 C ATOM 313 CE LYS A 21 -23.761 -6.702 -14.216 1.00 41.21 C ATOM 314 NZ LYS A 21 -23.413 -7.892 -15.041 1.00 12.21 N ATOM 0 H LYS A 21 -22.290 -6.747 -9.079 1.00 33.20 H new ATOM 0 HA LYS A 21 -24.501 -7.908 -10.409 1.00 45.02 H new ATOM 0 HB2 LYS A 21 -21.488 -8.209 -10.576 1.00 3.24 H new ATOM 0 HB3 LYS A 21 -22.552 -9.168 -11.586 1.00 3.24 H new ATOM 0 HG2 LYS A 21 -22.405 -6.133 -11.521 1.00 40.43 H new ATOM 0 HG3 LYS A 21 -21.765 -7.173 -12.778 1.00 40.43 H new ATOM 0 HD2 LYS A 21 -24.385 -8.031 -12.649 1.00 54.11 H new ATOM 0 HD3 LYS A 21 -24.561 -6.332 -12.258 1.00 54.11 H new ATOM 0 HE2 LYS A 21 -24.693 -6.268 -14.579 1.00 41.21 H new ATOM 0 HE3 LYS A 21 -22.989 -5.941 -14.332 1.00 41.21 H new ATOM 0 HZ1 LYS A 21 -23.322 -7.609 -16.038 1.00 12.21 H new ATOM 0 HZ2 LYS A 21 -22.511 -8.291 -14.711 1.00 12.21 H new ATOM 0 HZ3 LYS A 21 -24.162 -8.608 -14.951 1.00 12.21 H new ATOM 328 N ARG A 22 -22.693 -9.927 -8.511 1.00 60.54 N ATOM 329 CA ARG A 22 -22.707 -11.217 -7.831 1.00 13.44 C ATOM 330 C ARG A 22 -23.938 -11.347 -6.939 1.00 14.34 C ATOM 331 O ARG A 22 -24.360 -12.453 -6.601 1.00 72.12 O ATOM 332 CB ARG A 22 -21.438 -11.390 -6.995 1.00 1.03 C ATOM 333 CG ARG A 22 -21.347 -10.430 -5.820 1.00 24.02 C ATOM 334 CD ARG A 22 -20.476 -10.993 -4.707 1.00 51.31 C ATOM 335 NE ARG A 22 -20.728 -10.334 -3.428 1.00 54.44 N ATOM 336 CZ ARG A 22 -20.184 -10.723 -2.281 1.00 1.20 C ATOM 337 NH1 ARG A 22 -19.361 -11.762 -2.253 1.00 3.33 N ATOM 338 NH2 ARG A 22 -20.462 -10.072 -1.159 1.00 12.13 N ATOM 0 H ARG A 22 -21.868 -9.358 -8.320 1.00 60.54 H new ATOM 0 HA ARG A 22 -22.744 -11.999 -8.589 1.00 13.44 H new ATOM 0 HB2 ARG A 22 -21.396 -12.413 -6.621 1.00 1.03 H new ATOM 0 HB3 ARG A 22 -20.568 -11.249 -7.637 1.00 1.03 H new ATOM 0 HG2 ARG A 22 -20.938 -9.478 -6.158 1.00 24.02 H new ATOM 0 HG3 ARG A 22 -22.347 -10.229 -5.435 1.00 24.02 H new ATOM 0 HD2 ARG A 22 -20.662 -12.062 -4.607 1.00 51.31 H new ATOM 0 HD3 ARG A 22 -19.426 -10.876 -4.974 1.00 51.31 H new ATOM 0 HE ARG A 22 -21.357 -9.531 -3.415 1.00 54.44 H new ATOM 0 HH11 ARG A 22 -19.144 -12.264 -3.114 1.00 3.33 H new ATOM 0 HH12 ARG A 22 -18.944 -12.059 -1.371 1.00 3.33 H new ATOM 0 HH21 ARG A 22 -21.094 -9.272 -1.177 1.00 12.13 H new ATOM 0 HH22 ARG A 22 -20.044 -10.372 -0.278 1.00 12.13 H new ATOM 352 N LYS A 23 -24.511 -10.209 -6.559 1.00 64.12 N ATOM 353 CA LYS A 23 -25.694 -10.194 -5.707 1.00 24.10 C ATOM 354 C LYS A 23 -26.750 -11.165 -6.225 1.00 42.12 C ATOM 355 O LYS A 23 -27.172 -12.076 -5.513 1.00 23.02 O ATOM 356 CB LYS A 23 -26.277 -8.781 -5.634 1.00 23.04 C ATOM 357 CG LYS A 23 -27.336 -8.615 -4.558 1.00 72.40 C ATOM 358 CD LYS A 23 -27.376 -7.191 -4.029 1.00 73.34 C ATOM 359 CE LYS A 23 -28.145 -6.271 -4.965 1.00 51.00 C ATOM 360 NZ LYS A 23 -28.038 -4.844 -4.552 1.00 22.45 N ATOM 0 H LYS A 23 -24.174 -9.285 -6.828 1.00 64.12 H new ATOM 0 HA LYS A 23 -25.395 -10.509 -4.707 1.00 24.10 H new ATOM 0 HB2 LYS A 23 -25.469 -8.073 -5.449 1.00 23.04 H new ATOM 0 HB3 LYS A 23 -26.710 -8.525 -6.601 1.00 23.04 H new ATOM 0 HG2 LYS A 23 -28.312 -8.881 -4.963 1.00 72.40 H new ATOM 0 HG3 LYS A 23 -27.133 -9.303 -3.737 1.00 72.40 H new ATOM 0 HD2 LYS A 23 -27.841 -7.181 -3.043 1.00 73.34 H new ATOM 0 HD3 LYS A 23 -26.359 -6.819 -3.905 1.00 73.34 H new ATOM 0 HE2 LYS A 23 -27.764 -6.385 -5.980 1.00 51.00 H new ATOM 0 HE3 LYS A 23 -29.194 -6.566 -4.983 1.00 51.00 H new ATOM 0 HZ1 LYS A 23 -28.575 -4.250 -5.215 1.00 22.45 H new ATOM 0 HZ2 LYS A 23 -28.425 -4.730 -3.593 1.00 22.45 H new ATOM 0 HZ3 LYS A 23 -27.039 -4.555 -4.559 1.00 22.45 H new