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+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -3:sc= 0.636 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+ -166:sc= 0 (180deg=-0.15) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 34 N ALA A 4 0.846 -1.519 -5.562 1.00 64.53 N ATOM 35 CA ALA A 4 -0.445 -2.051 -5.979 1.00 32.44 C ATOM 36 C ALA A 4 -1.536 -0.992 -5.869 1.00 14.20 C ATOM 37 O ALA A 4 -2.588 -1.102 -6.499 1.00 51.34 O ATOM 38 CB ALA A 4 -0.807 -3.272 -5.146 1.00 24.25 C ATOM 0 HA ALA A 4 -0.367 -2.348 -7.025 1.00 32.44 H new ATOM 0 HB1 ALA A 4 -1.774 -3.659 -5.468 1.00 24.25 H new ATOM 0 HB2 ALA A 4 -0.046 -4.041 -5.278 1.00 24.25 H new ATOM 0 HB3 ALA A 4 -0.861 -2.992 -4.094 1.00 24.25 H new ATOM 44 N VAL A 5 -1.280 0.034 -5.064 1.00 3.32 N ATOM 45 CA VAL A 5 -2.240 1.114 -4.872 1.00 12.32 C ATOM 46 C VAL A 5 -2.691 1.693 -6.208 1.00 42.13 C ATOM 47 O VAL A 5 -3.867 2.005 -6.397 1.00 53.13 O ATOM 48 CB VAL A 5 -1.649 2.245 -4.009 1.00 22.54 C ATOM 49 CG1 VAL A 5 -0.521 2.947 -4.749 1.00 1.35 C ATOM 50 CG2 VAL A 5 -2.734 3.234 -3.610 1.00 61.44 C ATOM 0 H VAL A 5 -0.415 0.140 -4.534 1.00 3.32 H new ATOM 0 HA VAL A 5 -3.099 0.685 -4.356 1.00 12.32 H new ATOM 0 HB VAL A 5 -1.237 1.807 -3.100 1.00 22.54 H new ATOM 0 HG11 VAL A 5 -0.116 3.743 -4.124 1.00 1.35 H new ATOM 0 HG12 VAL A 5 0.266 2.229 -4.978 1.00 1.35 H new ATOM 0 HG13 VAL A 5 -0.904 3.373 -5.676 1.00 1.35 H new ATOM 0 HG21 VAL A 5 -2.298 4.026 -3.001 1.00 61.44 H new ATOM 0 HG22 VAL A 5 -3.178 3.668 -4.506 1.00 61.44 H new ATOM 0 HG23 VAL A 5 -3.504 2.718 -3.037 1.00 61.44 H new ATOM 60 N LEU A 6 -1.748 1.834 -7.134 1.00 31.34 N ATOM 61 CA LEU A 6 -2.048 2.375 -8.455 1.00 24.12 C ATOM 62 C LEU A 6 -2.723 1.326 -9.333 1.00 0.14 C ATOM 63 O LEU A 6 -3.544 1.653 -10.190 1.00 13.25 O ATOM 64 CB LEU A 6 -0.766 2.870 -9.127 1.00 50.51 C ATOM 65 CG LEU A 6 0.404 1.887 -9.149 1.00 23.34 C ATOM 66 CD1 LEU A 6 0.940 1.725 -10.563 1.00 34.32 C ATOM 67 CD2 LEU A 6 1.508 2.350 -8.208 1.00 73.25 C ATOM 0 H LEU A 6 -0.770 1.581 -6.994 1.00 31.34 H new ATOM 0 HA LEU A 6 -2.734 3.213 -8.330 1.00 24.12 H new ATOM 0 HB2 LEU A 6 -1.002 3.146 -10.155 1.00 50.51 H new ATOM 0 HB3 LEU A 6 -0.441 3.778 -8.620 1.00 50.51 H new ATOM 0 HG LEU A 6 0.044 0.917 -8.806 1.00 23.34 H new ATOM 0 HD11 LEU A 6 1.772 1.021 -10.558 1.00 34.32 H new ATOM 0 HD12 LEU A 6 0.149 1.347 -11.211 1.00 34.32 H new ATOM 0 HD13 LEU A 6 1.283 2.690 -10.935 1.00 34.32 H new ATOM 0 HD21 LEU A 6 2.333 1.638 -8.237 1.00 73.25 H new ATOM 0 HD22 LEU A 6 1.865 3.331 -8.521 1.00 73.25 H new ATOM 0 HD23 LEU A 6 1.118 2.413 -7.192 1.00 73.25 H new ATOM 79 N LYS A 7 -2.373 0.063 -9.112 1.00 51.41 N ATOM 80 CA LYS A 7 -2.947 -1.035 -9.880 1.00 32.33 C ATOM 81 C LYS A 7 -4.417 -1.238 -9.524 1.00 64.01 C ATOM 82 O LYS A 7 -5.278 -1.283 -10.403 1.00 22.13 O ATOM 83 CB LYS A 7 -2.167 -2.326 -9.623 1.00 63.42 C ATOM 84 CG LYS A 7 -0.913 -2.458 -10.471 1.00 12.01 C ATOM 85 CD LYS A 7 0.317 -1.968 -9.726 1.00 65.13 C ATOM 86 CE LYS A 7 1.571 -2.093 -10.579 1.00 10.23 C ATOM 87 NZ LYS A 7 2.165 -3.456 -10.496 1.00 13.02 N ATOM 0 H LYS A 7 -1.694 -0.225 -8.407 1.00 51.41 H new ATOM 0 HA LYS A 7 -2.879 -0.780 -10.938 1.00 32.33 H new ATOM 0 HB2 LYS A 7 -1.890 -2.369 -8.570 1.00 63.42 H new ATOM 0 HB3 LYS A 7 -2.818 -3.179 -9.817 1.00 63.42 H new ATOM 0 HG2 LYS A 7 -0.775 -3.500 -10.758 1.00 12.01 H new ATOM 0 HG3 LYS A 7 -1.033 -1.887 -11.392 1.00 12.01 H new ATOM 0 HD2 LYS A 7 0.176 -0.927 -9.434 1.00 65.13 H new ATOM 0 HD3 LYS A 7 0.441 -2.543 -8.808 1.00 65.13 H new ATOM 0 HE2 LYS A 7 1.328 -1.865 -11.617 1.00 10.23 H new ATOM 0 HE3 LYS A 7 2.306 -1.356 -10.254 1.00 10.23 H new ATOM 0 HZ1 LYS A 7 3.017 -3.500 -11.091 1.00 13.02 H new ATOM 0 HZ2 LYS A 7 2.420 -3.664 -9.509 1.00 13.02 H new ATOM 0 HZ3 LYS A 7 1.473 -4.157 -10.830 1.00 13.02 H new ATOM 101 N VAL A 8 -4.697 -1.358 -8.230 1.00 64.43 N ATOM 102 CA VAL A 8 -6.062 -1.554 -7.759 1.00 14.55 C ATOM 103 C VAL A 8 -7.004 -0.515 -8.357 1.00 52.12 C ATOM 104 O VAL A 8 -8.203 -0.758 -8.503 1.00 62.40 O ATOM 105 CB VAL A 8 -6.142 -1.478 -6.222 1.00 42.52 C ATOM 106 CG1 VAL A 8 -5.368 -2.624 -5.590 1.00 25.10 C ATOM 107 CG2 VAL A 8 -5.622 -0.136 -5.728 1.00 52.10 C ATOM 0 H VAL A 8 -3.996 -1.323 -7.490 1.00 64.43 H new ATOM 0 HA VAL A 8 -6.369 -2.548 -8.083 1.00 14.55 H new ATOM 0 HB VAL A 8 -7.187 -1.569 -5.924 1.00 42.52 H new ATOM 0 HG11 VAL A 8 -5.436 -2.554 -4.504 1.00 25.10 H new ATOM 0 HG12 VAL A 8 -5.790 -3.573 -5.919 1.00 25.10 H new ATOM 0 HG13 VAL A 8 -4.322 -2.567 -5.893 1.00 25.10 H new ATOM 0 HG21 VAL A 8 -5.686 -0.099 -4.640 1.00 52.10 H new ATOM 0 HG22 VAL A 8 -4.583 -0.013 -6.035 1.00 52.10 H new ATOM 0 HG23 VAL A 8 -6.224 0.667 -6.154 1.00 52.10 H new ATOM 117 N LEU A 9 -6.455 0.644 -8.703 1.00 2.10 N ATOM 118 CA LEU A 9 -7.246 1.722 -9.287 1.00 63.43 C ATOM 119 C LEU A 9 -8.029 1.227 -10.499 1.00 32.22 C ATOM 120 O LEU A 9 -9.158 1.656 -10.740 1.00 42.44 O ATOM 121 CB LEU A 9 -6.339 2.885 -9.693 1.00 24.34 C ATOM 122 CG LEU A 9 -5.394 3.408 -8.610 1.00 64.42 C ATOM 123 CD1 LEU A 9 -4.718 4.691 -9.066 1.00 44.34 C ATOM 124 CD2 LEU A 9 -6.147 3.634 -7.308 1.00 34.53 C ATOM 0 H LEU A 9 -5.465 0.862 -8.589 1.00 2.10 H new ATOM 0 HA LEU A 9 -7.955 2.068 -8.535 1.00 63.43 H new ATOM 0 HB2 LEU A 9 -5.741 2.572 -10.549 1.00 24.34 H new ATOM 0 HB3 LEU A 9 -6.968 3.710 -10.028 1.00 24.34 H new ATOM 0 HG LEU A 9 -4.623 2.658 -8.435 1.00 64.42 H new ATOM 0 HD11 LEU A 9 -4.050 5.048 -8.283 1.00 44.34 H new ATOM 0 HD12 LEU A 9 -4.144 4.498 -9.972 1.00 44.34 H new ATOM 0 HD13 LEU A 9 -5.475 5.448 -9.270 1.00 44.34 H new ATOM 0 HD21 LEU A 9 -5.458 4.006 -6.549 1.00 34.53 H new ATOM 0 HD22 LEU A 9 -6.940 4.365 -7.468 1.00 34.53 H new ATOM 0 HD23 LEU A 9 -6.583 2.693 -6.972 1.00 34.53 H new ATOM 136 N THR A 10 -7.424 0.318 -11.258 1.00 11.41 N ATOM 137 CA THR A 10 -8.065 -0.236 -12.444 1.00 22.34 C ATOM 138 C THR A 10 -8.846 -1.501 -12.106 1.00 15.44 C ATOM 139 O THR A 10 -9.889 -1.777 -12.701 1.00 23.03 O ATOM 140 CB THR A 10 -7.033 -0.562 -13.539 1.00 65.15 C ATOM 141 OG1 THR A 10 -5.963 -1.340 -12.990 1.00 11.45 O ATOM 142 CG2 THR A 10 -6.475 0.713 -14.154 1.00 73.13 C ATOM 0 H THR A 10 -6.491 -0.050 -11.072 1.00 11.41 H new ATOM 0 HA THR A 10 -8.752 0.524 -12.816 1.00 22.34 H new ATOM 0 HB THR A 10 -7.534 -1.135 -14.319 1.00 65.15 H new ATOM 0 HG1 THR A 10 -6.098 -1.447 -12.025 1.00 11.45 H new ATOM 0 HG21 THR A 10 -5.748 0.457 -14.925 1.00 73.13 H new ATOM 0 HG22 THR A 10 -7.287 1.289 -14.598 1.00 73.13 H new ATOM 0 HG23 THR A 10 -5.989 1.308 -13.380 1.00 73.13 H new ATOM 150 N THR A 11 -8.338 -2.267 -11.145 1.00 43.45 N ATOM 151 CA THR A 11 -8.988 -3.502 -10.728 1.00 71.34 C ATOM 152 C THR A 11 -10.306 -3.217 -10.018 1.00 31.25 C ATOM 153 O THR A 11 -11.185 -4.076 -9.950 1.00 4.31 O ATOM 154 CB THR A 11 -8.082 -4.327 -9.794 1.00 51.44 C ATOM 155 OG1 THR A 11 -6.759 -4.404 -10.338 1.00 14.34 O ATOM 156 CG2 THR A 11 -8.638 -5.729 -9.600 1.00 14.02 C ATOM 0 H THR A 11 -7.478 -2.053 -10.641 1.00 43.45 H new ATOM 0 HA THR A 11 -9.183 -4.077 -11.633 1.00 71.34 H new ATOM 0 HB THR A 11 -8.048 -3.830 -8.825 1.00 51.44 H new ATOM 0 HG1 THR A 11 -6.189 -4.928 -9.738 1.00 14.34 H new ATOM 0 HG21 THR A 11 -7.981 -6.292 -8.937 1.00 14.02 H new ATOM 0 HG22 THR A 11 -9.633 -5.668 -9.159 1.00 14.02 H new ATOM 0 HG23 THR A 11 -8.699 -6.233 -10.565 1.00 14.02 H new ATOM 164 N GLY A 12 -10.438 -2.004 -9.489 1.00 22.35 N ATOM 165 CA GLY A 12 -11.653 -1.628 -8.790 1.00 3.41 C ATOM 166 C GLY A 12 -12.813 -1.385 -9.734 1.00 72.25 C ATOM 167 O GLY A 12 -13.975 -1.430 -9.327 1.00 42.41 O ATOM 0 H GLY A 12 -9.725 -1.275 -9.532 1.00 22.35 H new ATOM 0 HA2 GLY A 12 -11.921 -2.415 -8.085 1.00 3.41 H new ATOM 0 HA3 GLY A 12 -11.468 -0.726 -8.206 1.00 3.41 H new ATOM 171 N LEU A 13 -12.500 -1.126 -10.999 1.00 72.53 N ATOM 172 CA LEU A 13 -13.526 -0.874 -12.005 1.00 72.01 C ATOM 173 C LEU A 13 -14.395 -2.109 -12.219 1.00 32.35 C ATOM 174 O LEU A 13 -15.614 -2.078 -12.047 1.00 20.41 O ATOM 175 CB LEU A 13 -12.880 -0.456 -13.327 1.00 73.23 C ATOM 176 CG LEU A 13 -13.643 -0.837 -14.597 1.00 22.42 C ATOM 177 CD1 LEU A 13 -15.006 -0.163 -14.624 1.00 24.14 C ATOM 178 CD2 LEU A 13 -12.838 -0.467 -15.834 1.00 1.21 C ATOM 0 H LEU A 13 -11.544 -1.085 -11.352 1.00 72.53 H new ATOM 0 HA LEU A 13 -14.161 -0.064 -11.645 1.00 72.01 H new ATOM 0 HB2 LEU A 13 -12.747 0.626 -13.318 1.00 73.23 H new ATOM 0 HB3 LEU A 13 -11.885 -0.899 -13.378 1.00 73.23 H new ATOM 0 HG LEU A 13 -13.795 -1.916 -14.596 1.00 22.42 H new ATOM 0 HD11 LEU A 13 -15.534 -0.446 -15.535 1.00 24.14 H new ATOM 0 HD12 LEU A 13 -15.585 -0.478 -13.756 1.00 24.14 H new ATOM 0 HD13 LEU A 13 -14.877 0.919 -14.601 1.00 24.14 H new ATOM 0 HD21 LEU A 13 -13.396 -0.745 -16.728 1.00 1.21 H new ATOM 0 HD22 LEU A 13 -12.654 0.607 -15.841 1.00 1.21 H new ATOM 0 HD23 LEU A 13 -11.886 -0.998 -15.821 1.00 1.21 H new ATOM 190 N PRO A 14 -13.755 -3.225 -12.600 1.00 12.31 N ATOM 191 CA PRO A 14 -14.450 -4.493 -12.842 1.00 40.40 C ATOM 192 C PRO A 14 -14.979 -5.118 -11.556 1.00 71.52 C ATOM 193 O PRO A 14 -15.947 -5.878 -11.577 1.00 51.11 O ATOM 194 CB PRO A 14 -13.366 -5.378 -13.461 1.00 70.43 C ATOM 195 CG PRO A 14 -12.083 -4.815 -12.956 1.00 65.52 C ATOM 196 CD PRO A 14 -12.304 -3.334 -12.823 1.00 62.14 C ATOM 0 HA PRO A 14 -15.327 -4.363 -13.476 1.00 40.40 H new ATOM 0 HB2 PRO A 14 -13.486 -6.419 -13.162 1.00 70.43 H new ATOM 0 HB3 PRO A 14 -13.408 -5.352 -14.550 1.00 70.43 H new ATOM 0 HG2 PRO A 14 -11.814 -5.257 -11.997 1.00 65.52 H new ATOM 0 HG3 PRO A 14 -11.266 -5.027 -13.645 1.00 65.52 H new ATOM 0 HD2 PRO A 14 -11.737 -2.916 -11.991 1.00 62.14 H new ATOM 0 HD3 PRO A 14 -11.994 -2.799 -13.721 1.00 62.14 H new ATOM 204 N ALA A 15 -14.338 -4.794 -10.438 1.00 62.22 N ATOM 205 CA ALA A 15 -14.746 -5.323 -9.143 1.00 1.14 C ATOM 206 C ALA A 15 -15.894 -4.510 -8.555 1.00 10.43 C ATOM 207 O ALA A 15 -16.697 -5.024 -7.775 1.00 12.40 O ATOM 208 CB ALA A 15 -13.564 -5.341 -8.184 1.00 75.21 C ATOM 0 H ALA A 15 -13.534 -4.167 -10.403 1.00 62.22 H new ATOM 0 HA ALA A 15 -15.097 -6.345 -9.290 1.00 1.14 H new ATOM 0 HB1 ALA A 15 -13.883 -5.738 -7.221 1.00 75.21 H new ATOM 0 HB2 ALA A 15 -12.774 -5.971 -8.592 1.00 75.21 H new ATOM 0 HB3 ALA A 15 -13.188 -4.327 -8.051 1.00 75.21 H new ATOM 214 N LEU A 16 -15.966 -3.238 -8.932 1.00 40.02 N ATOM 215 CA LEU A 16 -17.016 -2.352 -8.442 1.00 33.44 C ATOM 216 C LEU A 16 -18.395 -2.869 -8.841 1.00 62.00 C ATOM 217 O LEU A 16 -19.231 -3.162 -7.985 1.00 44.54 O ATOM 218 CB LEU A 16 -16.812 -0.937 -8.985 1.00 34.12 C ATOM 219 CG LEU A 16 -17.959 0.046 -8.745 1.00 72.52 C ATOM 220 CD1 LEU A 16 -17.450 1.304 -8.060 1.00 65.02 C ATOM 221 CD2 LEU A 16 -18.648 0.392 -10.057 1.00 63.14 C ATOM 0 H LEU A 16 -15.309 -2.797 -9.576 1.00 40.02 H new ATOM 0 HA LEU A 16 -16.958 -2.328 -7.354 1.00 33.44 H new ATOM 0 HB2 LEU A 16 -15.907 -0.525 -8.538 1.00 34.12 H new ATOM 0 HB3 LEU A 16 -16.635 -1.003 -10.059 1.00 34.12 H new ATOM 0 HG LEU A 16 -18.688 -0.430 -8.089 1.00 72.52 H new ATOM 0 HD11 LEU A 16 -18.280 1.991 -7.898 1.00 65.02 H new ATOM 0 HD12 LEU A 16 -17.004 1.041 -7.101 1.00 65.02 H new ATOM 0 HD13 LEU A 16 -16.700 1.783 -8.690 1.00 65.02 H new ATOM 0 HD21 LEU A 16 -19.461 1.092 -9.867 1.00 63.14 H new ATOM 0 HD22 LEU A 16 -17.928 0.848 -10.737 1.00 63.14 H new ATOM 0 HD23 LEU A 16 -19.049 -0.516 -10.508 1.00 63.14 H new ATOM 233 N ILE A 17 -18.624 -2.981 -10.145 1.00 40.40 N ATOM 234 CA ILE A 17 -19.900 -3.465 -10.657 1.00 63.32 C ATOM 235 C ILE A 17 -20.076 -4.953 -10.374 1.00 61.45 C ATOM 236 O ILE A 17 -21.196 -5.435 -10.207 1.00 30.43 O ATOM 237 CB ILE A 17 -20.026 -3.224 -12.173 1.00 12.31 C ATOM 238 CG1 ILE A 17 -19.197 -4.251 -12.946 1.00 44.22 C ATOM 239 CG2 ILE A 17 -19.588 -1.809 -12.522 1.00 63.43 C ATOM 240 CD1 ILE A 17 -17.705 -4.015 -12.855 1.00 52.22 C ATOM 0 H ILE A 17 -17.943 -2.743 -10.866 1.00 40.40 H new ATOM 0 HA ILE A 17 -20.680 -2.904 -10.142 1.00 63.32 H new ATOM 0 HB ILE A 17 -21.071 -3.341 -12.459 1.00 12.31 H new ATOM 0 HG12 ILE A 17 -19.423 -5.248 -12.567 1.00 44.22 H new ATOM 0 HG13 ILE A 17 -19.496 -4.233 -13.994 1.00 44.22 H new ATOM 0 HG21 ILE A 17 -19.683 -1.653 -13.597 1.00 63.43 H new ATOM 0 HG22 ILE A 17 -20.218 -1.093 -11.995 1.00 63.43 H new ATOM 0 HG23 ILE A 17 -18.549 -1.666 -12.225 1.00 63.43 H new ATOM 0 HD11 ILE A 17 -17.180 -4.781 -13.426 1.00 52.22 H new ATOM 0 HD12 ILE A 17 -17.467 -3.032 -13.261 1.00 52.22 H new ATOM 0 HD13 ILE A 17 -17.392 -4.062 -11.812 1.00 52.22 H new ATOM 252 N SER A 18 -18.962 -5.676 -10.321 1.00 64.14 N ATOM 253 CA SER A 18 -18.993 -7.110 -10.061 1.00 25.54 C ATOM 254 C SER A 18 -19.680 -7.406 -8.731 1.00 61.20 C ATOM 255 O SER A 18 -20.296 -8.458 -8.559 1.00 24.12 O ATOM 256 CB SER A 18 -17.572 -7.679 -10.051 1.00 73.21 C ATOM 257 OG SER A 18 -17.547 -8.979 -9.488 1.00 34.33 O ATOM 0 H SER A 18 -18.027 -5.292 -10.455 1.00 64.14 H new ATOM 0 HA SER A 18 -19.562 -7.587 -10.859 1.00 25.54 H new ATOM 0 HB2 SER A 18 -17.183 -7.713 -11.069 1.00 73.21 H new ATOM 0 HB3 SER A 18 -16.917 -7.020 -9.481 1.00 73.21 H new ATOM 0 HG SER A 18 -16.629 -9.321 -9.495 1.00 34.33 H new ATOM 263 N TRP A 19 -19.570 -6.471 -7.795 1.00 4.12 N ATOM 264 CA TRP A 19 -20.180 -6.630 -6.480 1.00 31.42 C ATOM 265 C TRP A 19 -21.700 -6.693 -6.589 1.00 4.40 C ATOM 266 O TRP A 19 -22.333 -7.596 -6.043 1.00 74.21 O ATOM 267 CB TRP A 19 -19.769 -5.479 -5.561 1.00 12.40 C ATOM 268 CG TRP A 19 -20.275 -5.629 -4.158 1.00 41.50 C ATOM 269 CD1 TRP A 19 -21.519 -5.306 -3.697 1.00 33.44 C ATOM 270 CD2 TRP A 19 -19.547 -6.137 -3.035 1.00 13.34 C ATOM 271 NE1 TRP A 19 -21.609 -5.584 -2.354 1.00 0.32 N ATOM 272 CE2 TRP A 19 -20.413 -6.095 -1.924 1.00 40.31 C ATOM 273 CE3 TRP A 19 -18.250 -6.625 -2.859 1.00 2.01 C ATOM 274 CZ2 TRP A 19 -20.020 -6.521 -0.658 1.00 75.32 C ATOM 275 CZ3 TRP A 19 -17.862 -7.048 -1.602 1.00 3.32 C ATOM 276 CH2 TRP A 19 -18.744 -6.995 -0.515 1.00 15.51 C ATOM 0 H TRP A 19 -19.064 -5.594 -7.922 1.00 4.12 H new ATOM 0 HA TRP A 19 -19.826 -7.569 -6.054 1.00 31.42 H new ATOM 0 HB2 TRP A 19 -18.681 -5.410 -5.542 1.00 12.40 H new ATOM 0 HB3 TRP A 19 -20.141 -4.542 -5.976 1.00 12.40 H new ATOM 0 HD1 TRP A 19 -22.315 -4.893 -4.299 1.00 33.44 H new ATOM 0 HE1 TRP A 19 -22.433 -5.434 -1.772 1.00 0.32 H new ATOM 0 HE3 TRP A 19 -17.563 -6.671 -3.691 1.00 2.01 H new ATOM 0 HZ2 TRP A 19 -20.698 -6.479 0.182 1.00 75.32 H new ATOM 0 HZ3 TRP A 19 -16.861 -7.426 -1.455 1.00 3.32 H new ATOM 0 HH2 TRP A 19 -18.411 -7.335 0.455 1.00 15.51 H new ATOM 287 N ILE A 20 -22.278 -5.728 -7.297 1.00 24.12 N ATOM 288 CA ILE A 20 -23.723 -5.676 -7.478 1.00 0.51 C ATOM 289 C ILE A 20 -24.194 -6.746 -8.457 1.00 3.04 C ATOM 290 O ILE A 20 -25.303 -7.267 -8.338 1.00 62.20 O ATOM 291 CB ILE A 20 -24.177 -4.295 -7.987 1.00 44.24 C ATOM 292 CG1 ILE A 20 -25.692 -4.278 -8.199 1.00 42.25 C ATOM 293 CG2 ILE A 20 -23.452 -3.942 -9.278 1.00 3.14 C ATOM 294 CD1 ILE A 20 -26.245 -2.901 -8.493 1.00 74.15 C ATOM 0 H ILE A 20 -21.768 -4.972 -7.754 1.00 24.12 H new ATOM 0 HA ILE A 20 -24.170 -5.859 -6.501 1.00 0.51 H new ATOM 0 HB ILE A 20 -23.926 -3.547 -7.235 1.00 44.24 H new ATOM 0 HG12 ILE A 20 -25.943 -4.945 -9.024 1.00 42.25 H new ATOM 0 HG13 ILE A 20 -26.180 -4.674 -7.308 1.00 42.25 H new ATOM 0 HG21 ILE A 20 -23.783 -2.963 -9.625 1.00 3.14 H new ATOM 0 HG22 ILE A 20 -22.377 -3.918 -9.097 1.00 3.14 H new ATOM 0 HG23 ILE A 20 -23.675 -4.691 -10.037 1.00 3.14 H new ATOM 0 HD11 ILE A 20 -27.324 -2.964 -8.632 1.00 74.15 H new ATOM 0 HD12 ILE A 20 -26.025 -2.235 -7.659 1.00 74.15 H new ATOM 0 HD13 ILE A 20 -25.785 -2.510 -9.400 1.00 74.15 H new ATOM 306 N LYS A 21 -23.342 -7.071 -9.424 1.00 34.25 N ATOM 307 CA LYS A 21 -23.668 -8.082 -10.422 1.00 73.24 C ATOM 308 C LYS A 21 -23.856 -9.449 -9.772 1.00 22.10 C ATOM 309 O LYS A 21 -24.881 -10.103 -9.964 1.00 61.04 O ATOM 310 CB LYS A 21 -22.566 -8.156 -11.481 1.00 61.33 C ATOM 311 CG LYS A 21 -22.611 -7.019 -12.487 1.00 10.11 C ATOM 312 CD LYS A 21 -23.951 -6.959 -13.201 1.00 1.30 C ATOM 313 CE LYS A 21 -23.905 -6.015 -14.393 1.00 72.32 C ATOM 314 NZ LYS A 21 -23.357 -4.681 -14.024 1.00 12.21 N ATOM 0 H LYS A 21 -22.421 -6.648 -9.537 1.00 34.25 H new ATOM 0 HA LYS A 21 -24.605 -7.796 -10.900 1.00 73.24 H new ATOM 0 HB2 LYS A 21 -21.596 -8.152 -10.984 1.00 61.33 H new ATOM 0 HB3 LYS A 21 -22.648 -9.104 -12.013 1.00 61.33 H new ATOM 0 HG2 LYS A 21 -22.427 -6.073 -11.977 1.00 10.11 H new ATOM 0 HG3 LYS A 21 -21.813 -7.147 -13.219 1.00 10.11 H new ATOM 0 HD2 LYS A 21 -24.231 -7.958 -13.537 1.00 1.30 H new ATOM 0 HD3 LYS A 21 -24.722 -6.630 -12.504 1.00 1.30 H new ATOM 0 HE2 LYS A 21 -23.292 -6.454 -15.180 1.00 72.32 H new ATOM 0 HE3 LYS A 21 -24.909 -5.895 -14.800 1.00 72.32 H new ATOM 0 HZ1 LYS A 21 -23.558 -4.001 -14.785 1.00 12.21 H new ATOM 0 HZ2 LYS A 21 -23.801 -4.355 -13.142 1.00 12.21 H new ATOM 0 HZ3 LYS A 21 -22.329 -4.754 -13.887 1.00 12.21 H new ATOM 328 N ARG A 22 -22.860 -9.874 -9.001 1.00 13.13 N ATOM 329 CA ARG A 22 -22.916 -11.163 -8.322 1.00 14.12 C ATOM 330 C ARG A 22 -24.169 -11.268 -7.457 1.00 75.05 C ATOM 331 O ARG A 22 -24.666 -12.364 -7.195 1.00 51.32 O ATOM 332 CB ARG A 22 -21.670 -11.363 -7.458 1.00 2.00 C ATOM 333 CG ARG A 22 -21.556 -10.369 -6.314 1.00 21.24 C ATOM 334 CD ARG A 22 -20.647 -10.890 -5.212 1.00 21.45 C ATOM 335 NE ARG A 22 -19.273 -10.421 -5.367 1.00 41.35 N ATOM 336 CZ ARG A 22 -18.328 -10.597 -4.451 1.00 45.11 C ATOM 337 NH1 ARG A 22 -18.606 -11.229 -3.320 1.00 31.25 N ATOM 338 NH2 ARG A 22 -17.100 -10.141 -4.666 1.00 12.41 N ATOM 0 H ARG A 22 -22.005 -9.345 -8.831 1.00 13.13 H new ATOM 0 HA ARG A 22 -22.953 -11.944 -9.082 1.00 14.12 H new ATOM 0 HB2 ARG A 22 -21.679 -12.374 -7.050 1.00 2.00 H new ATOM 0 HB3 ARG A 22 -20.784 -11.282 -8.088 1.00 2.00 H new ATOM 0 HG2 ARG A 22 -21.168 -9.423 -6.690 1.00 21.24 H new ATOM 0 HG3 ARG A 22 -22.546 -10.168 -5.905 1.00 21.24 H new ATOM 0 HD2 ARG A 22 -21.032 -10.570 -4.244 1.00 21.45 H new ATOM 0 HD3 ARG A 22 -20.660 -11.980 -5.216 1.00 21.45 H new ATOM 0 HE ARG A 22 -19.025 -9.931 -6.227 1.00 41.35 H new ATOM 0 HH11 ARG A 22 -19.548 -11.582 -3.151 1.00 31.25 H new ATOM 0 HH12 ARG A 22 -17.878 -11.363 -2.618 1.00 31.25 H new ATOM 0 HH21 ARG A 22 -16.882 -9.655 -5.536 1.00 12.41 H new ATOM 0 HH22 ARG A 22 -16.375 -10.277 -3.962 1.00 12.41 H new ATOM 352 N LYS A 23 -24.676 -10.121 -7.017 1.00 60.30 N ATOM 353 CA LYS A 23 -25.871 -10.083 -6.183 1.00 13.41 C ATOM 354 C LYS A 23 -27.003 -10.885 -6.816 1.00 71.33 C ATOM 355 O LYS A 23 -27.705 -11.632 -6.134 1.00 2.23 O ATOM 356 CB LYS A 23 -26.319 -8.636 -5.964 1.00 4.43 C ATOM 357 CG LYS A 23 -27.325 -8.474 -4.838 1.00 32.02 C ATOM 358 CD LYS A 23 -27.451 -7.023 -4.406 1.00 50.53 C ATOM 359 CE LYS A 23 -26.296 -6.606 -3.509 1.00 10.33 C ATOM 360 NZ LYS A 23 -26.527 -5.270 -2.891 1.00 72.43 N ATOM 0 H LYS A 23 -24.277 -9.205 -7.224 1.00 60.30 H new ATOM 0 HA LYS A 23 -25.625 -10.532 -5.220 1.00 13.41 H new ATOM 0 HB2 LYS A 23 -25.444 -8.022 -5.749 1.00 4.43 H new ATOM 0 HB3 LYS A 23 -26.756 -8.256 -6.888 1.00 4.43 H new ATOM 0 HG2 LYS A 23 -28.298 -8.844 -5.162 1.00 32.02 H new ATOM 0 HG3 LYS A 23 -27.020 -9.083 -3.987 1.00 32.02 H new ATOM 0 HD2 LYS A 23 -27.479 -6.381 -5.287 1.00 50.53 H new ATOM 0 HD3 LYS A 23 -28.393 -6.880 -3.877 1.00 50.53 H new ATOM 0 HE2 LYS A 23 -26.159 -7.350 -2.724 1.00 10.33 H new ATOM 0 HE3 LYS A 23 -25.375 -6.582 -4.091 1.00 10.33 H new ATOM 0 HZ1 LYS A 23 -25.717 -5.022 -2.287 1.00 72.43 H new ATOM 0 HZ2 LYS A 23 -26.633 -4.555 -3.639 1.00 72.43 H new ATOM 0 HZ3 LYS A 23 -27.392 -5.299 -2.315 1.00 72.43 H new