USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 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 0.873 -1.161 -5.402 1.00 10.51 N ATOM 35 CA ALA A 4 -0.393 -1.744 -5.829 1.00 2.23 C ATOM 36 C ALA A 4 -1.515 -0.712 -5.784 1.00 72.45 C ATOM 37 O ALA A 4 -2.548 -0.875 -6.435 1.00 24.21 O ATOM 38 CB ALA A 4 -0.741 -2.943 -4.960 1.00 20.24 C ATOM 0 HA ALA A 4 -0.282 -2.077 -6.861 1.00 2.23 H new ATOM 0 HB1 ALA A 4 -1.689 -3.369 -5.290 1.00 20.24 H new ATOM 0 HB2 ALA A 4 0.044 -3.695 -5.046 1.00 20.24 H new ATOM 0 HB3 ALA A 4 -0.828 -2.626 -3.921 1.00 20.24 H new ATOM 44 N VAL A 5 -1.307 0.349 -5.012 1.00 42.44 N ATOM 45 CA VAL A 5 -2.301 1.408 -4.884 1.00 32.15 C ATOM 46 C VAL A 5 -2.735 1.924 -6.251 1.00 22.00 C ATOM 47 O VAL A 5 -3.915 2.195 -6.479 1.00 44.10 O ATOM 48 CB VAL A 5 -1.762 2.586 -4.050 1.00 34.42 C ATOM 49 CG1 VAL A 5 -0.636 3.292 -4.789 1.00 13.22 C ATOM 50 CG2 VAL A 5 -2.884 3.558 -3.715 1.00 24.42 C ATOM 0 H VAL A 5 -0.459 0.498 -4.465 1.00 42.44 H new ATOM 0 HA VAL A 5 -3.161 0.974 -4.374 1.00 32.15 H new ATOM 0 HB VAL A 5 -1.361 2.194 -3.115 1.00 34.42 H new ATOM 0 HG11 VAL A 5 -0.268 4.121 -4.185 1.00 13.22 H new ATOM 0 HG12 VAL A 5 0.176 2.588 -4.973 1.00 13.22 H new ATOM 0 HG13 VAL A 5 -1.008 3.673 -5.740 1.00 13.22 H new ATOM 0 HG21 VAL A 5 -2.486 4.384 -3.126 1.00 24.42 H new ATOM 0 HG22 VAL A 5 -3.317 3.946 -4.637 1.00 24.42 H new ATOM 0 HG23 VAL A 5 -3.654 3.041 -3.142 1.00 24.42 H new ATOM 60 N LEU A 6 -1.774 2.057 -7.159 1.00 11.34 N ATOM 61 CA LEU A 6 -2.056 2.541 -8.506 1.00 31.41 C ATOM 62 C LEU A 6 -2.681 1.441 -9.359 1.00 41.41 C ATOM 63 O LEU A 6 -3.489 1.713 -10.247 1.00 42.44 O ATOM 64 CB LEU A 6 -0.773 3.047 -9.166 1.00 44.12 C ATOM 65 CG LEU A 6 0.425 2.097 -9.123 1.00 13.12 C ATOM 66 CD1 LEU A 6 0.999 1.897 -10.517 1.00 15.31 C ATOM 67 CD2 LEU A 6 1.492 2.627 -8.176 1.00 34.43 C ATOM 0 H LEU A 6 -0.793 1.837 -6.987 1.00 11.34 H new ATOM 0 HA LEU A 6 -2.766 3.364 -8.429 1.00 31.41 H new ATOM 0 HB2 LEU A 6 -0.991 3.277 -10.209 1.00 44.12 H new ATOM 0 HB3 LEU A 6 -0.486 3.983 -8.686 1.00 44.12 H new ATOM 0 HG LEU A 6 0.084 1.131 -8.751 1.00 13.12 H new ATOM 0 HD11 LEU A 6 1.850 1.218 -10.466 1.00 15.31 H new ATOM 0 HD12 LEU A 6 0.235 1.472 -11.168 1.00 15.31 H new ATOM 0 HD13 LEU A 6 1.324 2.857 -10.918 1.00 15.31 H new ATOM 0 HD21 LEU A 6 2.337 1.939 -8.158 1.00 34.43 H new ATOM 0 HD22 LEU A 6 1.829 3.606 -8.518 1.00 34.43 H new ATOM 0 HD23 LEU A 6 1.076 2.717 -7.173 1.00 34.43 H new ATOM 79 N LYS A 7 -2.303 0.198 -9.082 1.00 71.03 N ATOM 80 CA LYS A 7 -2.828 -0.944 -9.821 1.00 71.11 C ATOM 81 C LYS A 7 -4.300 -1.175 -9.493 1.00 4.25 C ATOM 82 O LYS A 7 -5.138 -1.276 -10.389 1.00 23.23 O ATOM 83 CB LYS A 7 -2.019 -2.202 -9.498 1.00 30.30 C ATOM 84 CG LYS A 7 -0.742 -2.329 -10.310 1.00 61.52 C ATOM 85 CD LYS A 7 0.456 -1.777 -9.556 1.00 11.10 C ATOM 86 CE LYS A 7 1.732 -1.892 -10.376 1.00 1.15 C ATOM 87 NZ LYS A 7 2.499 -3.123 -10.039 1.00 34.35 N ATOM 0 H LYS A 7 -1.635 -0.044 -8.351 1.00 71.03 H new ATOM 0 HA LYS A 7 -2.741 -0.727 -10.886 1.00 71.11 H new ATOM 0 HB2 LYS A 7 -1.767 -2.199 -8.438 1.00 30.30 H new ATOM 0 HB3 LYS A 7 -2.641 -3.079 -9.675 1.00 30.30 H new ATOM 0 HG2 LYS A 7 -0.568 -3.377 -10.554 1.00 61.52 H new ATOM 0 HG3 LYS A 7 -0.856 -1.796 -11.254 1.00 61.52 H new ATOM 0 HD2 LYS A 7 0.278 -0.732 -9.303 1.00 11.10 H new ATOM 0 HD3 LYS A 7 0.576 -2.317 -8.617 1.00 11.10 H new ATOM 0 HE2 LYS A 7 1.482 -1.899 -11.437 1.00 1.15 H new ATOM 0 HE3 LYS A 7 2.356 -1.016 -10.201 1.00 1.15 H new ATOM 0 HZ1 LYS A 7 3.361 -3.164 -10.619 1.00 34.35 H new ATOM 0 HZ2 LYS A 7 2.759 -3.105 -9.032 1.00 34.35 H new ATOM 0 HZ3 LYS A 7 1.913 -3.960 -10.230 1.00 34.35 H new ATOM 101 N VAL A 8 -4.608 -1.256 -8.202 1.00 4.41 N ATOM 102 CA VAL A 8 -5.979 -1.472 -7.755 1.00 44.42 C ATOM 103 C VAL A 8 -6.934 -0.483 -8.414 1.00 45.41 C ATOM 104 O VAL A 8 -8.121 -0.766 -8.580 1.00 42.42 O ATOM 105 CB VAL A 8 -6.097 -1.341 -6.225 1.00 74.31 C ATOM 106 CG1 VAL A 8 -5.309 -2.442 -5.532 1.00 71.54 C ATOM 107 CG2 VAL A 8 -5.625 0.031 -5.769 1.00 52.14 C ATOM 0 H VAL A 8 -3.926 -1.175 -7.448 1.00 4.41 H new ATOM 0 HA VAL A 8 -6.252 -2.486 -8.048 1.00 44.42 H new ATOM 0 HB VAL A 8 -7.146 -1.449 -5.949 1.00 74.31 H new ATOM 0 HG11 VAL A 8 -5.404 -2.333 -4.452 1.00 71.54 H new ATOM 0 HG12 VAL A 8 -5.699 -3.414 -5.834 1.00 71.54 H new ATOM 0 HG13 VAL A 8 -4.258 -2.369 -5.813 1.00 71.54 H new ATOM 0 HG21 VAL A 8 -5.716 0.105 -4.685 1.00 52.14 H new ATOM 0 HG22 VAL A 8 -4.583 0.171 -6.056 1.00 52.14 H new ATOM 0 HG23 VAL A 8 -6.238 0.801 -6.238 1.00 52.14 H new ATOM 117 N LEU A 9 -6.408 0.679 -8.789 1.00 31.45 N ATOM 118 CA LEU A 9 -7.214 1.711 -9.431 1.00 3.31 C ATOM 119 C LEU A 9 -7.956 1.150 -10.640 1.00 25.13 C ATOM 120 O LEU A 9 -9.090 1.538 -10.922 1.00 3.12 O ATOM 121 CB LEU A 9 -6.329 2.883 -9.860 1.00 62.21 C ATOM 122 CG LEU A 9 -5.424 3.472 -8.778 1.00 2.23 C ATOM 123 CD1 LEU A 9 -4.772 4.756 -9.267 1.00 53.24 C ATOM 124 CD2 LEU A 9 -6.214 3.726 -7.502 1.00 23.31 C ATOM 0 H LEU A 9 -5.428 0.929 -8.659 1.00 31.45 H new ATOM 0 HA LEU A 9 -7.950 2.064 -8.709 1.00 3.31 H new ATOM 0 HB2 LEU A 9 -5.703 2.555 -10.690 1.00 62.21 H new ATOM 0 HB3 LEU A 9 -6.972 3.677 -10.240 1.00 62.21 H new ATOM 0 HG LEU A 9 -4.637 2.750 -8.558 1.00 2.23 H new ATOM 0 HD11 LEU A 9 -4.132 5.160 -8.483 1.00 53.24 H new ATOM 0 HD12 LEU A 9 -4.172 4.545 -10.153 1.00 53.24 H new ATOM 0 HD13 LEU A 9 -5.544 5.484 -9.516 1.00 53.24 H new ATOM 0 HD21 LEU A 9 -5.554 4.145 -6.743 1.00 23.31 H new ATOM 0 HD22 LEU A 9 -7.022 4.428 -7.708 1.00 23.31 H new ATOM 0 HD23 LEU A 9 -6.633 2.787 -7.140 1.00 23.31 H new ATOM 136 N THR A 10 -7.308 0.232 -11.351 1.00 35.43 N ATOM 137 CA THR A 10 -7.906 -0.385 -12.528 1.00 55.53 C ATOM 138 C THR A 10 -8.664 -1.655 -12.160 1.00 25.24 C ATOM 139 O THR A 10 -9.684 -1.981 -12.767 1.00 33.23 O ATOM 140 CB THR A 10 -6.841 -0.725 -13.587 1.00 45.50 C ATOM 141 OG1 THR A 10 -6.066 0.440 -13.894 1.00 53.23 O ATOM 142 CG2 THR A 10 -7.489 -1.258 -14.856 1.00 23.14 C ATOM 0 H THR A 10 -6.369 -0.100 -11.132 1.00 35.43 H new ATOM 0 HA THR A 10 -8.603 0.342 -12.945 1.00 55.53 H new ATOM 0 HB THR A 10 -6.189 -1.498 -13.179 1.00 45.50 H new ATOM 0 HG1 THR A 10 -5.390 0.215 -14.567 1.00 53.23 H new ATOM 0 HG21 THR A 10 -6.716 -1.491 -15.589 1.00 23.14 H new ATOM 0 HG22 THR A 10 -8.054 -2.161 -14.624 1.00 23.14 H new ATOM 0 HG23 THR A 10 -8.162 -0.504 -15.265 1.00 23.14 H new ATOM 150 N THR A 11 -8.158 -2.371 -11.160 1.00 1.23 N ATOM 151 CA THR A 11 -8.786 -3.607 -10.710 1.00 53.41 C ATOM 152 C THR A 11 -10.128 -3.330 -10.041 1.00 42.54 C ATOM 153 O THR A 11 -10.985 -4.208 -9.959 1.00 63.50 O ATOM 154 CB THR A 11 -7.882 -4.370 -9.724 1.00 71.23 C ATOM 155 OG1 THR A 11 -6.582 -4.556 -10.295 1.00 71.22 O ATOM 156 CG2 THR A 11 -8.485 -5.722 -9.373 1.00 12.23 C ATOM 0 H THR A 11 -7.315 -2.116 -10.646 1.00 1.23 H new ATOM 0 HA THR A 11 -8.945 -4.222 -11.596 1.00 53.41 H new ATOM 0 HB THR A 11 -7.797 -3.780 -8.812 1.00 71.23 H new ATOM 0 HG1 THR A 11 -6.013 -5.040 -9.661 1.00 71.22 H new ATOM 0 HG21 THR A 11 -7.829 -6.243 -8.675 1.00 12.23 H new ATOM 0 HG22 THR A 11 -9.462 -5.576 -8.912 1.00 12.23 H new ATOM 0 HG23 THR A 11 -8.596 -6.317 -10.279 1.00 12.23 H new ATOM 164 N GLY A 12 -10.304 -2.101 -9.565 1.00 51.30 N ATOM 165 CA GLY A 12 -11.545 -1.730 -8.910 1.00 2.11 C ATOM 166 C GLY A 12 -12.689 -1.557 -9.889 1.00 64.45 C ATOM 167 O GLY A 12 -13.858 -1.616 -9.507 1.00 0.43 O ATOM 0 H GLY A 12 -9.610 -1.356 -9.621 1.00 51.30 H new ATOM 0 HA2 GLY A 12 -11.809 -2.494 -8.179 1.00 2.11 H new ATOM 0 HA3 GLY A 12 -11.398 -0.800 -8.360 1.00 2.11 H new ATOM 171 N LEU A 13 -12.353 -1.343 -11.157 1.00 3.13 N ATOM 172 CA LEU A 13 -13.361 -1.159 -12.195 1.00 30.41 C ATOM 173 C LEU A 13 -14.189 -2.427 -12.380 1.00 30.00 C ATOM 174 O LEU A 13 -15.412 -2.425 -12.238 1.00 20.41 O ATOM 175 CB LEU A 13 -12.696 -0.774 -13.517 1.00 44.32 C ATOM 176 CG LEU A 13 -13.416 -1.225 -14.788 1.00 53.10 C ATOM 177 CD1 LEU A 13 -14.797 -0.592 -14.872 1.00 63.40 C ATOM 178 CD2 LEU A 13 -12.593 -0.878 -16.020 1.00 22.22 C ATOM 0 H LEU A 13 -11.390 -1.293 -11.491 1.00 3.13 H new ATOM 0 HA LEU A 13 -14.026 -0.354 -11.882 1.00 30.41 H new ATOM 0 HB2 LEU A 13 -12.594 0.311 -13.547 1.00 44.32 H new ATOM 0 HB3 LEU A 13 -11.688 -1.189 -13.528 1.00 44.32 H new ATOM 0 HG LEU A 13 -13.536 -2.308 -14.749 1.00 53.10 H new ATOM 0 HD11 LEU A 13 -15.295 -0.924 -15.783 1.00 63.40 H new ATOM 0 HD12 LEU A 13 -15.388 -0.891 -14.006 1.00 63.40 H new ATOM 0 HD13 LEU A 13 -14.699 0.494 -14.887 1.00 63.40 H new ATOM 0 HD21 LEU A 13 -13.121 -1.207 -16.915 1.00 22.22 H new ATOM 0 HD22 LEU A 13 -12.441 0.200 -16.064 1.00 22.22 H new ATOM 0 HD23 LEU A 13 -11.626 -1.379 -15.965 1.00 22.22 H new ATOM 190 N PRO A 14 -13.508 -3.537 -12.703 1.00 14.22 N ATOM 191 CA PRO A 14 -14.161 -4.833 -12.911 1.00 42.13 C ATOM 192 C PRO A 14 -14.703 -5.424 -11.615 1.00 23.44 C ATOM 193 O PRO A 14 -15.646 -6.214 -11.628 1.00 73.24 O ATOM 194 CB PRO A 14 -13.037 -5.710 -13.470 1.00 54.55 C ATOM 195 CG PRO A 14 -11.783 -5.090 -12.958 1.00 60.23 C ATOM 196 CD PRO A 14 -12.050 -3.612 -12.888 1.00 44.04 C ATOM 0 HA PRO A 14 -15.026 -4.753 -13.570 1.00 42.13 H new ATOM 0 HB2 PRO A 14 -13.135 -6.742 -13.133 1.00 54.55 H new ATOM 0 HB3 PRO A 14 -13.054 -5.728 -14.560 1.00 54.55 H new ATOM 0 HG2 PRO A 14 -11.524 -5.487 -11.976 1.00 60.23 H new ATOM 0 HG3 PRO A 14 -10.944 -5.304 -13.620 1.00 60.23 H new ATOM 0 HD2 PRO A 14 -11.515 -3.146 -12.060 1.00 44.04 H new ATOM 0 HD3 PRO A 14 -11.734 -3.103 -13.799 1.00 44.04 H new ATOM 204 N ALA A 15 -14.100 -5.037 -10.495 1.00 40.24 N ATOM 205 CA ALA A 15 -14.524 -5.527 -9.190 1.00 32.11 C ATOM 206 C ALA A 15 -15.708 -4.724 -8.660 1.00 65.30 C ATOM 207 O ALA A 15 -16.515 -5.231 -7.880 1.00 54.13 O ATOM 208 CB ALA A 15 -13.366 -5.476 -8.205 1.00 2.11 C ATOM 0 H ALA A 15 -13.316 -4.385 -10.466 1.00 40.24 H new ATOM 0 HA ALA A 15 -14.843 -6.563 -9.305 1.00 32.11 H new ATOM 0 HB1 ALA A 15 -13.697 -5.845 -7.234 1.00 2.11 H new ATOM 0 HB2 ALA A 15 -12.550 -6.099 -8.571 1.00 2.11 H new ATOM 0 HB3 ALA A 15 -13.020 -4.447 -8.103 1.00 2.11 H new ATOM 214 N LEU A 16 -15.804 -3.470 -9.087 1.00 31.11 N ATOM 215 CA LEU A 16 -16.889 -2.596 -8.655 1.00 33.23 C ATOM 216 C LEU A 16 -18.243 -3.165 -9.066 1.00 34.21 C ATOM 217 O LEU A 16 -19.091 -3.449 -8.219 1.00 72.32 O ATOM 218 CB LEU A 16 -16.710 -1.197 -9.246 1.00 72.05 C ATOM 219 CG LEU A 16 -17.899 -0.247 -9.095 1.00 4.14 C ATOM 220 CD1 LEU A 16 -17.445 1.089 -8.528 1.00 45.52 C ATOM 221 CD2 LEU A 16 -18.599 -0.051 -10.431 1.00 73.32 C ATOM 0 H LEU A 16 -15.144 -3.036 -9.732 1.00 31.11 H new ATOM 0 HA LEU A 16 -16.858 -2.530 -7.567 1.00 33.23 H new ATOM 0 HB2 LEU A 16 -15.840 -0.735 -8.778 1.00 72.05 H new ATOM 0 HB3 LEU A 16 -16.485 -1.299 -10.308 1.00 72.05 H new ATOM 0 HG LEU A 16 -18.609 -0.692 -8.398 1.00 4.14 H new ATOM 0 HD11 LEU A 16 -18.304 1.752 -8.427 1.00 45.52 H new ATOM 0 HD12 LEU A 16 -16.990 0.933 -7.550 1.00 45.52 H new ATOM 0 HD13 LEU A 16 -16.715 1.540 -9.200 1.00 45.52 H new ATOM 0 HD21 LEU A 16 -19.442 0.628 -10.304 1.00 73.32 H new ATOM 0 HD22 LEU A 16 -17.898 0.372 -11.150 1.00 73.32 H new ATOM 0 HD23 LEU A 16 -18.959 -1.012 -10.798 1.00 73.32 H new ATOM 233 N ILE A 17 -18.438 -3.331 -10.370 1.00 14.33 N ATOM 234 CA ILE A 17 -19.688 -3.869 -10.892 1.00 71.14 C ATOM 235 C ILE A 17 -19.835 -5.348 -10.551 1.00 63.13 C ATOM 236 O ILE A 17 -20.947 -5.854 -10.402 1.00 60.02 O ATOM 237 CB ILE A 17 -19.781 -3.694 -12.420 1.00 32.43 C ATOM 238 CG1 ILE A 17 -18.907 -4.731 -13.128 1.00 25.12 C ATOM 239 CG2 ILE A 17 -19.369 -2.285 -12.818 1.00 30.03 C ATOM 240 CD1 ILE A 17 -17.424 -4.455 -13.007 1.00 12.02 C ATOM 0 H ILE A 17 -17.747 -3.101 -11.084 1.00 14.33 H new ATOM 0 HA ILE A 17 -20.495 -3.308 -10.420 1.00 71.14 H new ATOM 0 HB ILE A 17 -20.816 -3.849 -12.726 1.00 32.43 H new ATOM 0 HG12 ILE A 17 -19.120 -5.717 -12.715 1.00 25.12 H new ATOM 0 HG13 ILE A 17 -19.178 -4.763 -14.183 1.00 25.12 H new ATOM 0 HG21 ILE A 17 -19.440 -2.177 -13.900 1.00 30.03 H new ATOM 0 HG22 ILE A 17 -20.029 -1.563 -12.337 1.00 30.03 H new ATOM 0 HG23 ILE A 17 -18.342 -2.103 -12.502 1.00 30.03 H new ATOM 0 HD11 ILE A 17 -16.866 -5.230 -13.532 1.00 12.02 H new ATOM 0 HD12 ILE A 17 -17.198 -3.484 -13.446 1.00 12.02 H new ATOM 0 HD13 ILE A 17 -17.139 -4.453 -11.955 1.00 12.02 H new ATOM 252 N SER A 18 -18.704 -6.036 -10.427 1.00 72.24 N ATOM 253 CA SER A 18 -18.706 -7.458 -10.105 1.00 74.45 C ATOM 254 C SER A 18 -19.366 -7.708 -8.753 1.00 32.23 C ATOM 255 O SER A 18 -20.044 -8.717 -8.558 1.00 20.15 O ATOM 256 CB SER A 18 -17.277 -8.003 -10.097 1.00 23.04 C ATOM 257 OG SER A 18 -17.227 -9.296 -9.518 1.00 0.42 O ATOM 0 H SER A 18 -17.775 -5.631 -10.545 1.00 72.24 H new ATOM 0 HA SER A 18 -19.281 -7.978 -10.872 1.00 74.45 H new ATOM 0 HB2 SER A 18 -16.894 -8.043 -11.117 1.00 23.04 H new ATOM 0 HB3 SER A 18 -16.630 -7.326 -9.539 1.00 23.04 H new ATOM 0 HG SER A 18 -16.303 -9.623 -9.526 1.00 0.42 H new ATOM 263 N TRP A 19 -19.163 -6.782 -7.823 1.00 24.33 N ATOM 264 CA TRP A 19 -19.737 -6.901 -6.487 1.00 74.25 C ATOM 265 C TRP A 19 -21.261 -6.910 -6.549 1.00 62.14 C ATOM 266 O TRP A 19 -21.909 -7.782 -5.971 1.00 32.42 O ATOM 267 CB TRP A 19 -19.257 -5.752 -5.599 1.00 74.22 C ATOM 268 CG TRP A 19 -19.435 -6.019 -4.135 1.00 75.01 C ATOM 269 CD1 TRP A 19 -18.464 -6.371 -3.242 1.00 40.30 C ATOM 270 CD2 TRP A 19 -20.660 -5.957 -3.396 1.00 22.45 C ATOM 271 NE1 TRP A 19 -19.011 -6.532 -1.992 1.00 3.53 N ATOM 272 CE2 TRP A 19 -20.356 -6.283 -2.059 1.00 50.20 C ATOM 273 CE3 TRP A 19 -21.983 -5.657 -3.731 1.00 64.05 C ATOM 274 CZ2 TRP A 19 -21.328 -6.317 -1.062 1.00 45.23 C ATOM 275 CZ3 TRP A 19 -22.946 -5.692 -2.741 1.00 44.51 C ATOM 276 CH2 TRP A 19 -22.614 -6.019 -1.419 1.00 54.54 C ATOM 0 H TRP A 19 -18.605 -5.940 -7.969 1.00 24.33 H new ATOM 0 HA TRP A 19 -19.404 -7.846 -6.058 1.00 74.25 H new ATOM 0 HB2 TRP A 19 -18.203 -5.562 -5.801 1.00 74.22 H new ATOM 0 HB3 TRP A 19 -19.801 -4.845 -5.865 1.00 74.22 H new ATOM 0 HD1 TRP A 19 -17.420 -6.503 -3.483 1.00 40.30 H new ATOM 0 HE1 TRP A 19 -18.498 -6.795 -1.150 1.00 3.53 H new ATOM 0 HE3 TRP A 19 -22.248 -5.402 -4.746 1.00 64.05 H new ATOM 0 HZ2 TRP A 19 -21.075 -6.570 -0.043 1.00 45.23 H new ATOM 0 HZ3 TRP A 19 -23.972 -5.464 -2.990 1.00 44.51 H new ATOM 0 HH2 TRP A 19 -23.389 -6.036 -0.667 1.00 54.54 H new ATOM 287 N ILE A 20 -21.826 -5.935 -7.254 1.00 23.32 N ATOM 288 CA ILE A 20 -23.273 -5.833 -7.391 1.00 72.15 C ATOM 289 C ILE A 20 -23.815 -6.916 -8.318 1.00 71.12 C ATOM 290 O ILE A 20 -24.928 -7.409 -8.132 1.00 40.30 O ATOM 291 CB ILE A 20 -23.691 -4.453 -7.933 1.00 71.31 C ATOM 292 CG1 ILE A 20 -25.214 -4.369 -8.054 1.00 11.52 C ATOM 293 CG2 ILE A 20 -23.032 -4.191 -9.279 1.00 53.01 C ATOM 294 CD1 ILE A 20 -25.932 -4.476 -6.727 1.00 33.31 C ATOM 0 H ILE A 20 -21.304 -5.205 -7.739 1.00 23.32 H new ATOM 0 HA ILE A 20 -23.695 -5.966 -6.395 1.00 72.15 H new ATOM 0 HB ILE A 20 -23.358 -3.687 -7.232 1.00 71.31 H new ATOM 0 HG12 ILE A 20 -25.481 -3.424 -8.527 1.00 11.52 H new ATOM 0 HG13 ILE A 20 -25.563 -5.165 -8.712 1.00 11.52 H new ATOM 0 HG21 ILE A 20 -23.337 -3.212 -9.649 1.00 53.01 H new ATOM 0 HG22 ILE A 20 -21.948 -4.214 -9.164 1.00 53.01 H new ATOM 0 HG23 ILE A 20 -23.338 -4.959 -9.989 1.00 53.01 H new ATOM 0 HD11 ILE A 20 -27.008 -4.409 -6.889 1.00 33.31 H new ATOM 0 HD12 ILE A 20 -25.694 -5.432 -6.261 1.00 33.31 H new ATOM 0 HD13 ILE A 20 -25.612 -3.664 -6.074 1.00 33.31 H new ATOM 306 N LYS A 21 -23.020 -7.284 -9.317 1.00 71.32 N ATOM 307 CA LYS A 21 -23.417 -8.312 -10.273 1.00 11.43 C ATOM 308 C LYS A 21 -23.698 -9.633 -9.565 1.00 64.51 C ATOM 309 O LYS A 21 -24.783 -10.200 -9.695 1.00 41.24 O ATOM 310 CB LYS A 21 -22.324 -8.507 -11.326 1.00 54.23 C ATOM 311 CG LYS A 21 -22.446 -7.563 -12.511 1.00 20.55 C ATOM 312 CD LYS A 21 -21.188 -7.573 -13.362 1.00 43.23 C ATOM 313 CE LYS A 21 -21.233 -6.496 -14.436 1.00 34.31 C ATOM 314 NZ LYS A 21 -22.119 -6.881 -15.570 1.00 11.24 N ATOM 0 H LYS A 21 -22.096 -6.886 -9.486 1.00 71.32 H new ATOM 0 HA LYS A 21 -24.332 -7.982 -10.765 1.00 11.43 H new ATOM 0 HB2 LYS A 21 -21.350 -8.365 -10.857 1.00 54.23 H new ATOM 0 HB3 LYS A 21 -22.357 -9.535 -11.686 1.00 54.23 H new ATOM 0 HG2 LYS A 21 -23.302 -7.852 -13.121 1.00 20.55 H new ATOM 0 HG3 LYS A 21 -22.637 -6.551 -12.153 1.00 20.55 H new ATOM 0 HD2 LYS A 21 -20.316 -7.418 -12.726 1.00 43.23 H new ATOM 0 HD3 LYS A 21 -21.072 -8.551 -13.830 1.00 43.23 H new ATOM 0 HE2 LYS A 21 -21.587 -5.562 -13.999 1.00 34.31 H new ATOM 0 HE3 LYS A 21 -20.225 -6.312 -14.809 1.00 34.31 H new ATOM 0 HZ1 LYS A 21 -22.123 -6.122 -16.281 1.00 11.24 H new ATOM 0 HZ2 LYS A 21 -21.767 -7.759 -16.003 1.00 11.24 H new ATOM 0 HZ3 LYS A 21 -23.086 -7.032 -15.219 1.00 11.24 H new ATOM 328 N ARG A 22 -22.713 -10.119 -8.815 1.00 53.35 N ATOM 329 CA ARG A 22 -22.855 -11.374 -8.087 1.00 51.32 C ATOM 330 C ARG A 22 -24.078 -11.338 -7.175 1.00 72.15 C ATOM 331 O ARG A 22 -24.671 -12.374 -6.872 1.00 41.25 O ATOM 332 CB ARG A 22 -21.598 -11.654 -7.261 1.00 52.34 C ATOM 333 CG ARG A 22 -21.316 -10.598 -6.205 1.00 33.35 C ATOM 334 CD ARG A 22 -20.346 -11.110 -5.151 1.00 73.11 C ATOM 335 NE ARG A 22 -18.966 -10.739 -5.452 1.00 31.23 N ATOM 336 CZ ARG A 22 -17.911 -11.308 -4.879 1.00 0.42 C ATOM 337 NH1 ARG A 22 -18.078 -12.268 -3.980 1.00 65.23 N ATOM 338 NH2 ARG A 22 -16.686 -10.916 -5.205 1.00 1.51 N ATOM 0 H ARG A 22 -21.809 -9.662 -8.696 1.00 53.35 H new ATOM 0 HA ARG A 22 -22.989 -12.174 -8.815 1.00 51.32 H new ATOM 0 HB2 ARG A 22 -21.702 -12.624 -6.774 1.00 52.34 H new ATOM 0 HB3 ARG A 22 -20.741 -11.724 -7.931 1.00 52.34 H new ATOM 0 HG2 ARG A 22 -20.903 -9.708 -6.680 1.00 33.35 H new ATOM 0 HG3 ARG A 22 -22.250 -10.300 -5.728 1.00 33.35 H new ATOM 0 HD2 ARG A 22 -20.625 -10.709 -4.176 1.00 73.11 H new ATOM 0 HD3 ARG A 22 -20.423 -12.195 -5.084 1.00 73.11 H new ATOM 0 HE ARG A 22 -18.803 -10.003 -6.139 1.00 31.23 H new ATOM 0 HH11 ARG A 22 -19.018 -12.572 -3.727 1.00 65.23 H new ATOM 0 HH12 ARG A 22 -17.266 -12.703 -3.542 1.00 65.23 H new ATOM 0 HH21 ARG A 22 -16.554 -10.177 -5.896 1.00 1.51 H new ATOM 0 HH22 ARG A 22 -15.876 -11.353 -4.765 1.00 1.51 H new ATOM 352 N LYS A 23 -24.451 -10.139 -6.741 1.00 24.14 N ATOM 353 CA LYS A 23 -25.603 -9.967 -5.864 1.00 50.41 C ATOM 354 C LYS A 23 -26.865 -10.534 -6.506 1.00 41.34 C ATOM 355 O LYS A 23 -27.546 -11.376 -5.921 1.00 11.41 O ATOM 356 CB LYS A 23 -25.805 -8.485 -5.539 1.00 52.10 C ATOM 357 CG LYS A 23 -26.624 -8.244 -4.282 1.00 64.03 C ATOM 358 CD LYS A 23 -27.206 -6.841 -4.256 1.00 43.33 C ATOM 359 CE LYS A 23 -27.145 -6.238 -2.861 1.00 51.12 C ATOM 360 NZ LYS A 23 -28.194 -6.802 -1.967 1.00 40.02 N ATOM 0 H LYS A 23 -23.972 -9.271 -6.982 1.00 24.14 H new ATOM 0 HA LYS A 23 -25.410 -10.513 -4.940 1.00 50.41 H new ATOM 0 HB2 LYS A 23 -24.830 -8.011 -5.424 1.00 52.10 H new ATOM 0 HB3 LYS A 23 -26.298 -8.001 -6.382 1.00 52.10 H new ATOM 0 HG2 LYS A 23 -27.431 -8.975 -4.227 1.00 64.03 H new ATOM 0 HG3 LYS A 23 -25.997 -8.395 -3.403 1.00 64.03 H new ATOM 0 HD2 LYS A 23 -26.658 -6.206 -4.952 1.00 43.33 H new ATOM 0 HD3 LYS A 23 -28.241 -6.869 -4.597 1.00 43.33 H new ATOM 0 HE2 LYS A 23 -26.162 -6.422 -2.428 1.00 51.12 H new ATOM 0 HE3 LYS A 23 -27.267 -5.157 -2.927 1.00 51.12 H new ATOM 0 HZ1 LYS A 23 -28.119 -6.366 -1.026 1.00 40.02 H new ATOM 0 HZ2 LYS A 23 -29.134 -6.604 -2.367 1.00 40.02 H new ATOM 0 HZ3 LYS A 23 -28.063 -7.830 -1.883 1.00 40.02 H new