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+ 144:sc= -0.0981 (180deg=-0.894) USER MOD Single : A 10 THR OG1 : rot 28:sc= 0.891 USER MOD Single : A 11 THR OG1 : rot 72:sc= 0.912 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 1.221 -0.151 -5.510 1.00 51.00 N ATOM 35 CA ALA A 4 0.054 -1.023 -5.570 1.00 4.01 C ATOM 36 C ALA A 4 -1.229 -0.214 -5.724 1.00 43.41 C ATOM 37 O ALA A 4 -2.260 -0.739 -6.144 1.00 64.31 O ATOM 38 CB ALA A 4 -0.016 -1.896 -4.326 1.00 33.11 C ATOM 0 HA ALA A 4 0.155 -1.664 -6.446 1.00 4.01 H new ATOM 0 HB1 ALA A 4 -0.892 -2.542 -4.384 1.00 33.11 H new ATOM 0 HB2 ALA A 4 0.883 -2.509 -4.260 1.00 33.11 H new ATOM 0 HB3 ALA A 4 -0.089 -1.264 -3.441 1.00 33.11 H new ATOM 44 N VAL A 5 -1.159 1.069 -5.381 1.00 21.21 N ATOM 45 CA VAL A 5 -2.315 1.951 -5.482 1.00 12.14 C ATOM 46 C VAL A 5 -2.942 1.879 -6.869 1.00 52.24 C ATOM 47 O VAL A 5 -4.165 1.831 -7.009 1.00 11.04 O ATOM 48 CB VAL A 5 -1.934 3.412 -5.177 1.00 55.23 C ATOM 49 CG1 VAL A 5 -0.955 3.936 -6.216 1.00 44.20 C ATOM 50 CG2 VAL A 5 -3.179 4.285 -5.118 1.00 2.30 C ATOM 0 H VAL A 5 -0.314 1.520 -5.031 1.00 21.21 H new ATOM 0 HA VAL A 5 -3.039 1.610 -4.742 1.00 12.14 H new ATOM 0 HB VAL A 5 -1.446 3.447 -4.203 1.00 55.23 H new ATOM 0 HG11 VAL A 5 -0.697 4.969 -5.984 1.00 44.20 H new ATOM 0 HG12 VAL A 5 -0.052 3.326 -6.206 1.00 44.20 H new ATOM 0 HG13 VAL A 5 -1.413 3.889 -7.204 1.00 44.20 H new ATOM 0 HG21 VAL A 5 -2.892 5.314 -4.902 1.00 2.30 H new ATOM 0 HG22 VAL A 5 -3.696 4.247 -6.077 1.00 2.30 H new ATOM 0 HG23 VAL A 5 -3.842 3.921 -4.333 1.00 2.30 H new ATOM 60 N LEU A 6 -2.097 1.872 -7.894 1.00 72.14 N ATOM 61 CA LEU A 6 -2.568 1.805 -9.274 1.00 10.15 C ATOM 62 C LEU A 6 -3.031 0.394 -9.623 1.00 44.33 C ATOM 63 O LEU A 6 -4.015 0.211 -10.340 1.00 42.50 O ATOM 64 CB LEU A 6 -1.460 2.243 -10.233 1.00 53.51 C ATOM 65 CG LEU A 6 -0.099 1.577 -10.036 1.00 25.33 C ATOM 66 CD1 LEU A 6 0.418 1.018 -11.352 1.00 43.35 C ATOM 67 CD2 LEU A 6 0.898 2.564 -9.445 1.00 31.50 C ATOM 0 H LEU A 6 -1.082 1.912 -7.796 1.00 72.14 H new ATOM 0 HA LEU A 6 -3.417 2.481 -9.376 1.00 10.15 H new ATOM 0 HB2 LEU A 6 -1.792 2.049 -11.253 1.00 53.51 H new ATOM 0 HB3 LEU A 6 -1.331 3.321 -10.139 1.00 53.51 H new ATOM 0 HG LEU A 6 -0.219 0.750 -9.336 1.00 25.33 H new ATOM 0 HD11 LEU A 6 1.388 0.548 -11.191 1.00 43.35 H new ATOM 0 HD12 LEU A 6 -0.285 0.278 -11.734 1.00 43.35 H new ATOM 0 HD13 LEU A 6 0.522 1.827 -12.075 1.00 43.35 H new ATOM 0 HD21 LEU A 6 1.862 2.072 -9.312 1.00 31.50 H new ATOM 0 HD22 LEU A 6 1.014 3.412 -10.120 1.00 31.50 H new ATOM 0 HD23 LEU A 6 0.533 2.915 -8.480 1.00 31.50 H new ATOM 79 N LYS A 7 -2.315 -0.601 -9.111 1.00 33.31 N ATOM 80 CA LYS A 7 -2.653 -1.997 -9.365 1.00 52.32 C ATOM 81 C LYS A 7 -4.043 -2.326 -8.830 1.00 21.34 C ATOM 82 O LYS A 7 -4.882 -2.873 -9.546 1.00 25.51 O ATOM 83 CB LYS A 7 -1.615 -2.920 -8.722 1.00 53.45 C ATOM 84 CG LYS A 7 -0.367 -3.112 -9.566 1.00 72.35 C ATOM 85 CD LYS A 7 0.735 -2.148 -9.161 1.00 55.41 C ATOM 86 CE LYS A 7 1.980 -2.333 -10.015 1.00 33.03 C ATOM 87 NZ LYS A 7 1.667 -2.285 -11.470 1.00 33.32 N ATOM 0 H LYS A 7 -1.496 -0.467 -8.517 1.00 33.31 H new ATOM 0 HA LYS A 7 -2.651 -2.155 -10.444 1.00 52.32 H new ATOM 0 HB2 LYS A 7 -1.329 -2.512 -7.753 1.00 53.45 H new ATOM 0 HB3 LYS A 7 -2.071 -3.892 -8.536 1.00 53.45 H new ATOM 0 HG2 LYS A 7 -0.011 -4.137 -9.462 1.00 72.35 H new ATOM 0 HG3 LYS A 7 -0.612 -2.965 -10.618 1.00 72.35 H new ATOM 0 HD2 LYS A 7 0.376 -1.123 -9.256 1.00 55.41 H new ATOM 0 HD3 LYS A 7 0.986 -2.301 -8.112 1.00 55.41 H new ATOM 0 HE2 LYS A 7 2.705 -1.555 -9.774 1.00 33.03 H new ATOM 0 HE3 LYS A 7 2.446 -3.289 -9.775 1.00 33.03 H new ATOM 0 HZ1 LYS A 7 2.446 -1.818 -11.977 1.00 33.32 H new ATOM 0 HZ2 LYS A 7 1.549 -3.253 -11.832 1.00 33.32 H new ATOM 0 HZ3 LYS A 7 0.787 -1.750 -11.618 1.00 33.32 H new ATOM 101 N VAL A 8 -4.281 -1.989 -7.566 1.00 42.42 N ATOM 102 CA VAL A 8 -5.570 -2.246 -6.936 1.00 21.44 C ATOM 103 C VAL A 8 -6.668 -1.394 -7.561 1.00 40.14 C ATOM 104 O VAL A 8 -7.838 -1.779 -7.572 1.00 11.44 O ATOM 105 CB VAL A 8 -5.520 -1.969 -5.421 1.00 44.45 C ATOM 106 CG1 VAL A 8 -4.399 -2.765 -4.769 1.00 55.33 C ATOM 107 CG2 VAL A 8 -5.350 -0.480 -5.159 1.00 2.04 C ATOM 0 H VAL A 8 -3.597 -1.537 -6.958 1.00 42.42 H new ATOM 0 HA VAL A 8 -5.796 -3.300 -7.098 1.00 21.44 H new ATOM 0 HB VAL A 8 -6.464 -2.288 -4.979 1.00 44.45 H new ATOM 0 HG11 VAL A 8 -4.379 -2.556 -3.699 1.00 55.33 H new ATOM 0 HG12 VAL A 8 -4.569 -3.830 -4.928 1.00 55.33 H new ATOM 0 HG13 VAL A 8 -3.445 -2.480 -5.212 1.00 55.33 H new ATOM 0 HG21 VAL A 8 -5.317 -0.301 -4.084 1.00 2.04 H new ATOM 0 HG22 VAL A 8 -4.422 -0.134 -5.613 1.00 2.04 H new ATOM 0 HG23 VAL A 8 -6.190 0.064 -5.591 1.00 2.04 H new ATOM 117 N LEU A 9 -6.284 -0.234 -8.083 1.00 62.23 N ATOM 118 CA LEU A 9 -7.236 0.674 -8.713 1.00 1.43 C ATOM 119 C LEU A 9 -7.833 0.051 -9.970 1.00 54.42 C ATOM 120 O LEU A 9 -9.009 0.251 -10.278 1.00 11.45 O ATOM 121 CB LEU A 9 -6.554 1.999 -9.060 1.00 63.45 C ATOM 122 CG LEU A 9 -6.961 3.206 -8.215 1.00 20.21 C ATOM 123 CD1 LEU A 9 -6.904 2.864 -6.734 1.00 75.22 C ATOM 124 CD2 LEU A 9 -6.068 4.399 -8.523 1.00 62.42 C ATOM 0 H LEU A 9 -5.320 0.100 -8.082 1.00 62.23 H new ATOM 0 HA LEU A 9 -8.043 0.863 -8.006 1.00 1.43 H new ATOM 0 HB2 LEU A 9 -5.476 1.864 -8.969 1.00 63.45 H new ATOM 0 HB3 LEU A 9 -6.760 2.227 -10.106 1.00 63.45 H new ATOM 0 HG LEU A 9 -7.988 3.472 -8.467 1.00 20.21 H new ATOM 0 HD11 LEU A 9 -7.197 3.735 -6.148 1.00 75.22 H new ATOM 0 HD12 LEU A 9 -7.586 2.040 -6.524 1.00 75.22 H new ATOM 0 HD13 LEU A 9 -5.888 2.572 -6.467 1.00 75.22 H new ATOM 0 HD21 LEU A 9 -6.373 5.249 -7.912 1.00 62.42 H new ATOM 0 HD22 LEU A 9 -5.032 4.145 -8.300 1.00 62.42 H new ATOM 0 HD23 LEU A 9 -6.159 4.659 -9.578 1.00 62.42 H new ATOM 136 N THR A 10 -7.016 -0.707 -10.694 1.00 73.24 N ATOM 137 CA THR A 10 -7.464 -1.361 -11.918 1.00 2.32 C ATOM 138 C THR A 10 -8.190 -2.665 -11.610 1.00 55.03 C ATOM 139 O THR A 10 -9.129 -3.045 -12.311 1.00 35.34 O ATOM 140 CB THR A 10 -6.283 -1.655 -12.862 1.00 43.40 C ATOM 141 OG1 THR A 10 -5.126 -2.019 -12.101 1.00 20.32 O ATOM 142 CG2 THR A 10 -5.966 -0.443 -13.726 1.00 73.21 C ATOM 0 H THR A 10 -6.040 -0.883 -10.454 1.00 73.24 H new ATOM 0 HA THR A 10 -8.151 -0.673 -12.411 1.00 2.32 H new ATOM 0 HB THR A 10 -6.565 -2.483 -13.513 1.00 43.40 H new ATOM 0 HG1 THR A 10 -5.406 -2.432 -11.258 1.00 20.32 H new ATOM 0 HG21 THR A 10 -5.129 -0.674 -14.384 1.00 73.21 H new ATOM 0 HG22 THR A 10 -6.839 -0.185 -14.326 1.00 73.21 H new ATOM 0 HG23 THR A 10 -5.703 0.400 -13.087 1.00 73.21 H new ATOM 150 N THR A 11 -7.751 -3.348 -10.558 1.00 13.04 N ATOM 151 CA THR A 11 -8.360 -4.610 -10.158 1.00 23.45 C ATOM 152 C THR A 11 -9.693 -4.380 -9.455 1.00 41.12 C ATOM 153 O THR A 11 -10.590 -5.219 -9.515 1.00 74.21 O ATOM 154 CB THR A 11 -7.432 -5.410 -9.224 1.00 21.15 C ATOM 155 OG1 THR A 11 -6.105 -5.442 -9.761 1.00 71.10 O ATOM 156 CG2 THR A 11 -7.944 -6.831 -9.039 1.00 11.44 C ATOM 0 H THR A 11 -6.975 -3.048 -9.967 1.00 13.04 H new ATOM 0 HA THR A 11 -8.528 -5.183 -11.070 1.00 23.45 H new ATOM 0 HB THR A 11 -7.418 -4.916 -8.252 1.00 21.15 H new ATOM 0 HG1 THR A 11 -5.693 -4.558 -9.668 1.00 71.10 H new ATOM 0 HG21 THR A 11 -7.272 -7.376 -8.376 1.00 11.44 H new ATOM 0 HG22 THR A 11 -8.942 -6.804 -8.602 1.00 11.44 H new ATOM 0 HG23 THR A 11 -7.984 -7.332 -10.006 1.00 11.44 H new ATOM 164 N GLY A 12 -9.816 -3.235 -8.790 1.00 31.45 N ATOM 165 CA GLY A 12 -11.044 -2.915 -8.086 1.00 31.24 C ATOM 166 C GLY A 12 -12.155 -2.487 -9.024 1.00 33.14 C ATOM 167 O GLY A 12 -13.325 -2.453 -8.638 1.00 63.22 O ATOM 0 H GLY A 12 -9.088 -2.524 -8.726 1.00 31.45 H new ATOM 0 HA2 GLY A 12 -11.369 -3.785 -7.515 1.00 31.24 H new ATOM 0 HA3 GLY A 12 -10.851 -2.117 -7.369 1.00 31.24 H new ATOM 171 N LEU A 13 -11.791 -2.158 -10.258 1.00 12.52 N ATOM 172 CA LEU A 13 -12.766 -1.727 -11.254 1.00 72.41 C ATOM 173 C LEU A 13 -13.742 -2.853 -11.582 1.00 40.14 C ATOM 174 O LEU A 13 -14.956 -2.719 -11.430 1.00 54.23 O ATOM 175 CB LEU A 13 -12.054 -1.266 -12.527 1.00 75.52 C ATOM 176 CG LEU A 13 -12.820 -1.471 -13.835 1.00 45.33 C ATOM 177 CD1 LEU A 13 -14.114 -0.673 -13.826 1.00 75.44 C ATOM 178 CD2 LEU A 13 -11.956 -1.077 -15.025 1.00 55.50 C ATOM 0 H LEU A 13 -10.828 -2.181 -10.593 1.00 12.52 H new ATOM 0 HA LEU A 13 -13.330 -0.892 -10.838 1.00 72.41 H new ATOM 0 HB2 LEU A 13 -11.823 -0.205 -12.427 1.00 75.52 H new ATOM 0 HB3 LEU A 13 -11.103 -1.794 -12.599 1.00 75.52 H new ATOM 0 HG LEU A 13 -13.070 -2.528 -13.926 1.00 45.33 H new ATOM 0 HD11 LEU A 13 -14.646 -0.831 -14.764 1.00 75.44 H new ATOM 0 HD12 LEU A 13 -14.739 -1.002 -12.995 1.00 75.44 H new ATOM 0 HD13 LEU A 13 -13.887 0.387 -13.712 1.00 75.44 H new ATOM 0 HD21 LEU A 13 -12.516 -1.229 -15.948 1.00 55.50 H new ATOM 0 HD22 LEU A 13 -11.676 -0.027 -14.939 1.00 55.50 H new ATOM 0 HD23 LEU A 13 -11.056 -1.692 -15.041 1.00 55.50 H new ATOM 190 N PRO A 14 -13.200 -3.991 -12.042 1.00 14.33 N ATOM 191 CA PRO A 14 -14.005 -5.163 -12.398 1.00 52.13 C ATOM 192 C PRO A 14 -14.623 -5.835 -11.177 1.00 72.11 C ATOM 193 O PRO A 14 -15.660 -6.490 -11.276 1.00 33.12 O ATOM 194 CB PRO A 14 -12.994 -6.097 -13.068 1.00 52.23 C ATOM 195 CG PRO A 14 -11.677 -5.701 -12.497 1.00 25.43 C ATOM 196 CD PRO A 14 -11.761 -4.221 -12.248 1.00 4.21 C ATOM 0 HA PRO A 14 -14.850 -4.899 -13.034 1.00 52.13 H new ATOM 0 HB2 PRO A 14 -13.219 -7.142 -12.856 1.00 52.23 H new ATOM 0 HB3 PRO A 14 -13.006 -5.982 -14.152 1.00 52.23 H new ATOM 0 HG2 PRO A 14 -11.474 -6.241 -11.572 1.00 25.43 H new ATOM 0 HG3 PRO A 14 -10.866 -5.935 -13.187 1.00 25.43 H new ATOM 0 HD2 PRO A 14 -11.178 -3.927 -11.375 1.00 4.21 H new ATOM 0 HD3 PRO A 14 -11.380 -3.649 -13.094 1.00 4.21 H new ATOM 204 N ALA A 15 -13.980 -5.668 -10.026 1.00 43.13 N ATOM 205 CA ALA A 15 -14.468 -6.257 -8.786 1.00 11.45 C ATOM 206 C ALA A 15 -15.548 -5.385 -8.152 1.00 65.32 C ATOM 207 O ALA A 15 -16.416 -5.880 -7.432 1.00 4.13 O ATOM 208 CB ALA A 15 -13.318 -6.466 -7.812 1.00 64.01 C ATOM 0 H ALA A 15 -13.120 -5.129 -9.927 1.00 43.13 H new ATOM 0 HA ALA A 15 -14.910 -7.225 -9.022 1.00 11.45 H new ATOM 0 HB1 ALA A 15 -13.698 -6.907 -6.890 1.00 64.01 H new ATOM 0 HB2 ALA A 15 -12.581 -7.134 -8.257 1.00 64.01 H new ATOM 0 HB3 ALA A 15 -12.850 -5.507 -7.590 1.00 64.01 H new ATOM 214 N LEU A 16 -15.488 -4.086 -8.424 1.00 62.42 N ATOM 215 CA LEU A 16 -16.461 -3.145 -7.880 1.00 64.31 C ATOM 216 C LEU A 16 -17.872 -3.492 -8.344 1.00 2.32 C ATOM 217 O LEU A 16 -18.753 -3.770 -7.529 1.00 45.43 O ATOM 218 CB LEU A 16 -16.109 -1.717 -8.302 1.00 31.44 C ATOM 219 CG LEU A 16 -17.163 -0.651 -8.003 1.00 11.31 C ATOM 220 CD1 LEU A 16 -16.554 0.494 -7.209 1.00 2.23 C ATOM 221 CD2 LEU A 16 -17.782 -0.136 -9.294 1.00 72.23 C ATOM 0 H LEU A 16 -14.776 -3.660 -9.018 1.00 62.42 H new ATOM 0 HA LEU A 16 -16.429 -3.214 -6.793 1.00 64.31 H new ATOM 0 HB2 LEU A 16 -15.181 -1.431 -7.807 1.00 31.44 H new ATOM 0 HB3 LEU A 16 -15.912 -1.714 -9.374 1.00 31.44 H new ATOM 0 HG LEU A 16 -17.950 -1.105 -7.401 1.00 11.31 H new ATOM 0 HD11 LEU A 16 -17.319 1.243 -7.006 1.00 2.23 H new ATOM 0 HD12 LEU A 16 -16.159 0.114 -6.267 1.00 2.23 H new ATOM 0 HD13 LEU A 16 -15.747 0.947 -7.785 1.00 2.23 H new ATOM 0 HD21 LEU A 16 -18.530 0.622 -9.062 1.00 72.23 H new ATOM 0 HD22 LEU A 16 -17.005 0.301 -9.921 1.00 72.23 H new ATOM 0 HD23 LEU A 16 -18.255 -0.962 -9.825 1.00 72.23 H new ATOM 233 N ILE A 17 -18.078 -3.475 -9.656 1.00 75.22 N ATOM 234 CA ILE A 17 -19.382 -3.791 -10.228 1.00 4.11 C ATOM 235 C ILE A 17 -19.704 -5.274 -10.076 1.00 43.34 C ATOM 236 O ILE A 17 -20.868 -5.658 -9.966 1.00 23.44 O ATOM 237 CB ILE A 17 -19.449 -3.412 -11.719 1.00 61.22 C ATOM 238 CG1 ILE A 17 -18.703 -4.446 -12.565 1.00 23.34 C ATOM 239 CG2 ILE A 17 -18.870 -2.023 -11.939 1.00 42.44 C ATOM 240 CD1 ILE A 17 -17.198 -4.364 -12.431 1.00 32.11 C ATOM 0 H ILE A 17 -17.360 -3.246 -10.343 1.00 75.22 H new ATOM 0 HA ILE A 17 -20.118 -3.204 -9.679 1.00 4.11 H new ATOM 0 HB ILE A 17 -20.494 -3.402 -12.029 1.00 61.22 H new ATOM 0 HG12 ILE A 17 -19.031 -5.445 -12.277 1.00 23.34 H new ATOM 0 HG13 ILE A 17 -18.974 -4.311 -13.612 1.00 23.34 H new ATOM 0 HG21 ILE A 17 -18.924 -1.770 -12.998 1.00 42.44 H new ATOM 0 HG22 ILE A 17 -19.441 -1.295 -11.362 1.00 42.44 H new ATOM 0 HG23 ILE A 17 -17.829 -2.007 -11.615 1.00 42.44 H new ATOM 0 HD11 ILE A 17 -16.735 -5.126 -13.058 1.00 32.11 H new ATOM 0 HD12 ILE A 17 -16.858 -3.378 -12.747 1.00 32.11 H new ATOM 0 HD13 ILE A 17 -16.916 -4.529 -11.391 1.00 32.11 H new ATOM 252 N SER A 18 -18.664 -6.102 -10.071 1.00 11.11 N ATOM 253 CA SER A 18 -18.836 -7.544 -9.935 1.00 0.53 C ATOM 254 C SER A 18 -19.623 -7.880 -8.672 1.00 54.10 C ATOM 255 O SER A 18 -20.339 -8.880 -8.622 1.00 32.20 O ATOM 256 CB SER A 18 -17.474 -8.240 -9.901 1.00 12.12 C ATOM 257 OG SER A 18 -17.592 -9.567 -9.417 1.00 3.53 O ATOM 0 H SER A 18 -17.694 -5.799 -10.159 1.00 11.11 H new ATOM 0 HA SER A 18 -19.397 -7.901 -10.798 1.00 0.53 H new ATOM 0 HB2 SER A 18 -17.043 -8.252 -10.902 1.00 12.12 H new ATOM 0 HB3 SER A 18 -16.790 -7.677 -9.266 1.00 12.12 H new ATOM 0 HG SER A 18 -16.709 -9.991 -9.406 1.00 3.53 H new ATOM 263 N TRP A 19 -19.485 -7.037 -7.655 1.00 34.42 N ATOM 264 CA TRP A 19 -20.184 -7.245 -6.391 1.00 44.40 C ATOM 265 C TRP A 19 -21.692 -7.124 -6.576 1.00 51.33 C ATOM 266 O TRP A 19 -22.450 -7.997 -6.154 1.00 33.15 O ATOM 267 CB TRP A 19 -19.703 -6.235 -5.348 1.00 1.43 C ATOM 268 CG TRP A 19 -19.615 -6.806 -3.965 1.00 1.53 C ATOM 269 CD1 TRP A 19 -18.680 -7.686 -3.499 1.00 52.15 C ATOM 270 CD2 TRP A 19 -20.497 -6.537 -2.869 1.00 45.01 C ATOM 271 NE1 TRP A 19 -18.928 -7.981 -2.180 1.00 43.24 N ATOM 272 CE2 TRP A 19 -20.036 -7.288 -1.770 1.00 61.10 C ATOM 273 CE3 TRP A 19 -21.629 -5.734 -2.709 1.00 3.33 C ATOM 274 CZ2 TRP A 19 -20.670 -7.259 -0.531 1.00 1.02 C ATOM 275 CZ3 TRP A 19 -22.257 -5.706 -1.478 1.00 61.22 C ATOM 276 CH2 TRP A 19 -21.776 -6.464 -0.402 1.00 52.01 C ATOM 0 H TRP A 19 -18.897 -6.204 -7.680 1.00 34.42 H new ATOM 0 HA TRP A 19 -19.960 -8.253 -6.042 1.00 44.40 H new ATOM 0 HB2 TRP A 19 -18.723 -5.859 -5.641 1.00 1.43 H new ATOM 0 HB3 TRP A 19 -20.381 -5.382 -5.339 1.00 1.43 H new ATOM 0 HD1 TRP A 19 -17.866 -8.090 -4.082 1.00 52.15 H new ATOM 0 HE1 TRP A 19 -18.376 -8.613 -1.600 1.00 43.24 H new ATOM 0 HE3 TRP A 19 -22.007 -5.146 -3.532 1.00 3.33 H new ATOM 0 HZ2 TRP A 19 -20.302 -7.843 0.299 1.00 1.02 H new ATOM 0 HZ3 TRP A 19 -23.133 -5.089 -1.343 1.00 61.22 H new ATOM 0 HH2 TRP A 19 -22.288 -6.420 0.548 1.00 52.01 H new ATOM 287 N ILE A 20 -22.121 -6.038 -7.210 1.00 41.52 N ATOM 288 CA ILE A 20 -23.539 -5.805 -7.452 1.00 13.31 C ATOM 289 C ILE A 20 -24.066 -6.717 -8.555 1.00 10.33 C ATOM 290 O ILE A 20 -25.230 -7.119 -8.540 1.00 64.14 O ATOM 291 CB ILE A 20 -23.811 -4.339 -7.840 1.00 32.23 C ATOM 292 CG1 ILE A 20 -25.301 -4.131 -8.120 1.00 1.11 C ATOM 293 CG2 ILE A 20 -22.979 -3.949 -9.052 1.00 71.11 C ATOM 294 CD1 ILE A 20 -25.666 -2.692 -8.409 1.00 41.32 C ATOM 0 H ILE A 20 -21.507 -5.306 -7.565 1.00 41.52 H new ATOM 0 HA ILE A 20 -24.059 -6.028 -6.520 1.00 13.31 H new ATOM 0 HB ILE A 20 -23.524 -3.698 -7.006 1.00 32.23 H new ATOM 0 HG12 ILE A 20 -25.593 -4.749 -8.969 1.00 1.11 H new ATOM 0 HG13 ILE A 20 -25.876 -4.478 -7.261 1.00 1.11 H new ATOM 0 HG21 ILE A 20 -23.182 -2.911 -9.314 1.00 71.11 H new ATOM 0 HG22 ILE A 20 -21.920 -4.064 -8.819 1.00 71.11 H new ATOM 0 HG23 ILE A 20 -23.237 -4.593 -9.893 1.00 71.11 H new ATOM 0 HD11 ILE A 20 -26.737 -2.619 -8.598 1.00 41.32 H new ATOM 0 HD12 ILE A 20 -25.406 -2.071 -7.551 1.00 41.32 H new ATOM 0 HD13 ILE A 20 -25.118 -2.347 -9.286 1.00 41.32 H new ATOM 306 N LYS A 21 -23.201 -7.041 -9.510 1.00 32.32 N ATOM 307 CA LYS A 21 -23.577 -7.909 -10.620 1.00 5.11 C ATOM 308 C LYS A 21 -24.075 -9.258 -10.112 1.00 22.14 C ATOM 309 O LYS A 21 -25.191 -9.674 -10.420 1.00 75.35 O ATOM 310 CB LYS A 21 -22.386 -8.114 -11.559 1.00 42.11 C ATOM 311 CG LYS A 21 -22.147 -6.947 -12.502 1.00 21.31 C ATOM 312 CD LYS A 21 -23.365 -6.672 -13.368 1.00 3.10 C ATOM 313 CE LYS A 21 -22.965 -6.233 -14.768 1.00 60.45 C ATOM 314 NZ LYS A 21 -22.627 -7.394 -15.638 1.00 34.20 N ATOM 0 H LYS A 21 -22.235 -6.716 -9.538 1.00 32.32 H new ATOM 0 HA LYS A 21 -24.386 -7.426 -11.168 1.00 5.11 H new ATOM 0 HB2 LYS A 21 -21.488 -8.278 -10.963 1.00 42.11 H new ATOM 0 HB3 LYS A 21 -22.549 -9.018 -12.146 1.00 42.11 H new ATOM 0 HG2 LYS A 21 -21.901 -6.056 -11.925 1.00 21.31 H new ATOM 0 HG3 LYS A 21 -21.288 -7.162 -13.138 1.00 21.31 H new ATOM 0 HD2 LYS A 21 -23.980 -7.570 -13.429 1.00 3.10 H new ATOM 0 HD3 LYS A 21 -23.976 -5.898 -12.903 1.00 3.10 H new ATOM 0 HE2 LYS A 21 -23.781 -5.667 -15.218 1.00 60.45 H new ATOM 0 HE3 LYS A 21 -22.108 -5.563 -14.707 1.00 60.45 H new ATOM 0 HZ1 LYS A 21 -22.360 -7.053 -16.583 1.00 34.20 H new ATOM 0 HZ2 LYS A 21 -21.832 -7.920 -15.222 1.00 34.20 H new ATOM 0 HZ3 LYS A 21 -23.453 -8.021 -15.717 1.00 34.20 H new ATOM 328 N ARG A 22 -23.240 -9.936 -9.330 1.00 54.31 N ATOM 329 CA ARG A 22 -23.597 -11.238 -8.779 1.00 41.41 C ATOM 330 C ARG A 22 -24.905 -11.157 -7.998 1.00 74.51 C ATOM 331 O ARG A 22 -25.626 -12.147 -7.870 1.00 75.22 O ATOM 332 CB ARG A 22 -22.479 -11.754 -7.871 1.00 74.20 C ATOM 333 CG ARG A 22 -22.143 -10.814 -6.725 1.00 25.41 C ATOM 334 CD ARG A 22 -21.766 -11.582 -5.467 1.00 63.05 C ATOM 335 NE ARG A 22 -20.412 -11.267 -5.019 1.00 61.52 N ATOM 336 CZ ARG A 22 -19.718 -12.033 -4.184 1.00 42.41 C ATOM 337 NH1 ARG A 22 -20.248 -13.152 -3.709 1.00 45.44 N ATOM 338 NH2 ARG A 22 -18.491 -11.679 -3.823 1.00 20.34 N ATOM 0 H ARG A 22 -22.312 -9.605 -9.064 1.00 54.31 H new ATOM 0 HA ARG A 22 -23.732 -11.932 -9.609 1.00 41.41 H new ATOM 0 HB2 ARG A 22 -22.771 -12.721 -7.463 1.00 74.20 H new ATOM 0 HB3 ARG A 22 -21.583 -11.918 -8.470 1.00 74.20 H new ATOM 0 HG2 ARG A 22 -21.318 -10.163 -7.016 1.00 25.41 H new ATOM 0 HG3 ARG A 22 -22.998 -10.171 -6.518 1.00 25.41 H new ATOM 0 HD2 ARG A 22 -22.475 -11.347 -4.673 1.00 63.05 H new ATOM 0 HD3 ARG A 22 -21.845 -12.652 -5.658 1.00 63.05 H new ATOM 0 HE ARG A 22 -19.976 -10.413 -5.366 1.00 61.52 H new ATOM 0 HH11 ARG A 22 -21.191 -13.427 -3.984 1.00 45.44 H new ATOM 0 HH12 ARG A 22 -19.713 -13.738 -3.068 1.00 45.44 H new ATOM 0 HH21 ARG A 22 -18.081 -10.819 -4.186 1.00 20.34 H new ATOM 0 HH22 ARG A 22 -17.958 -12.267 -3.182 1.00 20.34 H new ATOM 352 N LYS A 23 -25.206 -9.973 -7.477 1.00 3.30 N ATOM 353 CA LYS A 23 -26.427 -9.762 -6.709 1.00 0.50 C ATOM 354 C LYS A 23 -27.660 -10.073 -7.551 1.00 70.11 C ATOM 355 O LYS A 23 -28.505 -10.877 -7.157 1.00 53.12 O ATOM 356 CB LYS A 23 -26.493 -8.319 -6.203 1.00 41.44 C ATOM 357 CG LYS A 23 -27.391 -8.139 -4.992 1.00 22.15 C ATOM 358 CD LYS A 23 -26.612 -8.282 -3.695 1.00 10.54 C ATOM 359 CE LYS A 23 -26.813 -7.077 -2.788 1.00 53.44 C ATOM 360 NZ LYS A 23 -26.118 -5.868 -3.310 1.00 43.33 N ATOM 0 H LYS A 23 -24.620 -9.144 -7.573 1.00 3.30 H new ATOM 0 HA LYS A 23 -26.411 -10.440 -5.855 1.00 0.50 H new ATOM 0 HB2 LYS A 23 -25.486 -7.985 -5.951 1.00 41.44 H new ATOM 0 HB3 LYS A 23 -26.850 -7.677 -7.008 1.00 41.44 H new ATOM 0 HG2 LYS A 23 -27.861 -7.156 -5.029 1.00 22.15 H new ATOM 0 HG3 LYS A 23 -28.193 -8.877 -5.019 1.00 22.15 H new ATOM 0 HD2 LYS A 23 -26.930 -9.186 -3.176 1.00 10.54 H new ATOM 0 HD3 LYS A 23 -25.551 -8.398 -3.917 1.00 10.54 H new ATOM 0 HE2 LYS A 23 -27.879 -6.870 -2.690 1.00 53.44 H new ATOM 0 HE3 LYS A 23 -26.440 -7.308 -1.790 1.00 53.44 H new ATOM 0 HZ1 LYS A 23 -26.279 -5.069 -2.664 1.00 43.33 H new ATOM 0 HZ2 LYS A 23 -25.098 -6.057 -3.379 1.00 43.33 H new ATOM 0 HZ3 LYS A 23 -26.491 -5.633 -4.252 1.00 43.33 H new