USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 147 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 23 N LYS A 2 -4.329 -6.240 -2.371 1.00 51.44 N ATOM 24 CA LYS A 2 -3.506 -7.392 -2.024 1.00 35.21 C ATOM 25 C LYS A 2 -2.023 -7.050 -2.116 1.00 40.43 C ATOM 26 O LYS A 2 -1.196 -7.639 -1.421 1.00 0.04 O ATOM 27 CB LYS A 2 -3.827 -8.570 -2.946 1.00 71.45 C ATOM 28 CG LYS A 2 -3.662 -8.250 -4.422 1.00 14.20 C ATOM 29 CD LYS A 2 -4.856 -8.727 -5.233 1.00 2.32 C ATOM 30 CE LYS A 2 -4.669 -8.447 -6.716 1.00 72.22 C ATOM 31 NZ LYS A 2 -5.341 -7.185 -7.132 1.00 14.03 N ATOM 0 HA LYS A 2 -3.732 -7.671 -0.995 1.00 35.21 H new ATOM 0 HB2 LYS A 2 -3.179 -9.408 -2.690 1.00 71.45 H new ATOM 0 HB3 LYS A 2 -4.852 -8.893 -2.765 1.00 71.45 H new ATOM 0 HG2 LYS A 2 -3.540 -7.175 -4.551 1.00 14.20 H new ATOM 0 HG3 LYS A 2 -2.754 -8.721 -4.798 1.00 14.20 H new ATOM 0 HD2 LYS A 2 -4.998 -9.797 -5.079 1.00 2.32 H new ATOM 0 HD3 LYS A 2 -5.760 -8.231 -4.879 1.00 2.32 H new ATOM 0 HE2 LYS A 2 -3.605 -8.383 -6.942 1.00 72.22 H new ATOM 0 HE3 LYS A 2 -5.068 -9.279 -7.296 1.00 72.22 H new ATOM 0 HZ1 LYS A 2 -5.190 -7.030 -8.149 1.00 14.03 H new ATOM 0 HZ2 LYS A 2 -6.361 -7.255 -6.940 1.00 14.03 H new ATOM 0 HZ3 LYS A 2 -4.942 -6.387 -6.597 1.00 14.03 H new ATOM 45 N TRP A 3 -1.694 -6.094 -2.978 1.00 11.34 N ATOM 46 CA TRP A 3 -0.310 -5.672 -3.159 1.00 64.11 C ATOM 47 C TRP A 3 0.577 -6.857 -3.526 1.00 33.21 C ATOM 48 O TRP A 3 1.617 -7.080 -2.909 1.00 64.40 O ATOM 49 CB TRP A 3 0.212 -5.003 -1.886 1.00 65.54 C ATOM 50 CG TRP A 3 -0.581 -3.798 -1.480 1.00 63.42 C ATOM 51 CD1 TRP A 3 -1.170 -2.887 -2.310 1.00 24.25 C ATOM 52 CD2 TRP A 3 -0.870 -3.373 -0.144 1.00 24.21 C ATOM 53 NE1 TRP A 3 -1.807 -1.921 -1.569 1.00 53.03 N ATOM 54 CE2 TRP A 3 -1.639 -2.197 -0.238 1.00 41.12 C ATOM 55 CE3 TRP A 3 -0.555 -3.873 1.123 1.00 53.52 C ATOM 56 CZ2 TRP A 3 -2.095 -1.514 0.886 1.00 34.32 C ATOM 57 CZ3 TRP A 3 -1.009 -3.194 2.238 1.00 41.33 C ATOM 58 CH2 TRP A 3 -1.773 -2.026 2.114 1.00 42.42 C ATOM 0 H TRP A 3 -2.367 -5.597 -3.562 1.00 11.34 H new ATOM 0 HA TRP A 3 -0.280 -4.953 -3.977 1.00 64.11 H new ATOM 0 HB2 TRP A 3 0.200 -5.728 -1.072 1.00 65.54 H new ATOM 0 HB3 TRP A 3 1.251 -4.711 -2.038 1.00 65.54 H new ATOM 0 HD1 TRP A 3 -1.140 -2.921 -3.389 1.00 24.25 H new ATOM 0 HE1 TRP A 3 -2.322 -1.127 -1.949 1.00 53.03 H new ATOM 0 HE3 TRP A 3 0.032 -4.773 1.229 1.00 53.52 H new ATOM 0 HZ2 TRP A 3 -2.682 -0.612 0.793 1.00 34.32 H new ATOM 0 HZ3 TRP A 3 -0.771 -3.570 3.222 1.00 41.33 H new ATOM 0 HH2 TRP A 3 -2.115 -1.520 3.005 1.00 42.42 H new ATOM 69 N GLY A 4 0.157 -7.615 -4.535 1.00 2.11 N ATOM 70 CA GLY A 4 0.926 -8.768 -4.966 1.00 34.11 C ATOM 71 C GLY A 4 1.898 -8.434 -6.080 1.00 11.44 C ATOM 72 O GLY A 4 2.376 -9.324 -6.783 1.00 40.50 O ATOM 0 H GLY A 4 -0.701 -7.451 -5.061 1.00 2.11 H new ATOM 0 HA2 GLY A 4 1.477 -9.171 -4.116 1.00 34.11 H new ATOM 0 HA3 GLY A 4 0.245 -9.549 -5.304 1.00 34.11 H new ATOM 76 N TRP A 5 2.190 -7.148 -6.241 1.00 71.23 N ATOM 77 CA TRP A 5 3.111 -6.698 -7.279 1.00 74.53 C ATOM 78 C TRP A 5 4.559 -6.889 -6.842 1.00 12.40 C ATOM 79 O TRP A 5 5.328 -7.594 -7.496 1.00 51.24 O ATOM 80 CB TRP A 5 2.855 -5.228 -7.614 1.00 71.25 C ATOM 81 CG TRP A 5 1.425 -4.937 -7.956 1.00 51.21 C ATOM 82 CD1 TRP A 5 0.490 -5.829 -8.397 1.00 55.22 C ATOM 83 CD2 TRP A 5 0.769 -3.666 -7.886 1.00 70.13 C ATOM 84 NE1 TRP A 5 -0.708 -5.189 -8.606 1.00 35.01 N ATOM 85 CE2 TRP A 5 -0.564 -3.862 -8.299 1.00 4.01 C ATOM 86 CE3 TRP A 5 1.177 -2.383 -7.514 1.00 13.44 C ATOM 87 CZ2 TRP A 5 -1.487 -2.822 -8.349 1.00 54.54 C ATOM 88 CZ3 TRP A 5 0.259 -1.351 -7.565 1.00 13.05 C ATOM 89 CH2 TRP A 5 -1.061 -1.575 -7.979 1.00 61.20 C ATOM 0 H TRP A 5 1.803 -6.399 -5.667 1.00 71.23 H new ATOM 0 HA TRP A 5 2.938 -7.301 -8.170 1.00 74.53 H new ATOM 0 HB2 TRP A 5 3.150 -4.612 -6.764 1.00 71.25 H new ATOM 0 HB3 TRP A 5 3.488 -4.938 -8.453 1.00 71.25 H new ATOM 0 HD1 TRP A 5 0.666 -6.882 -8.558 1.00 55.22 H new ATOM 0 HE1 TRP A 5 -1.566 -5.631 -8.936 1.00 35.01 H new ATOM 0 HE3 TRP A 5 2.192 -2.201 -7.192 1.00 13.44 H new ATOM 0 HZ2 TRP A 5 -2.504 -2.993 -8.669 1.00 54.54 H new ATOM 0 HZ3 TRP A 5 0.564 -0.355 -7.281 1.00 13.05 H new ATOM 0 HH2 TRP A 5 -1.755 -0.748 -8.007 1.00 61.20 H new ATOM 100 N LEU A 6 4.925 -6.256 -5.733 1.00 20.24 N ATOM 101 CA LEU A 6 6.282 -6.356 -5.207 1.00 64.45 C ATOM 102 C LEU A 6 6.588 -7.781 -4.757 1.00 64.34 C ATOM 103 O LEU A 6 7.743 -8.207 -4.752 1.00 41.41 O ATOM 104 CB LEU A 6 6.471 -5.388 -4.038 1.00 35.50 C ATOM 105 CG LEU A 6 5.502 -5.555 -2.867 1.00 13.43 C ATOM 106 CD1 LEU A 6 6.162 -6.324 -1.733 1.00 73.11 C ATOM 107 CD2 LEU A 6 5.015 -4.197 -2.380 1.00 64.21 C ATOM 0 H LEU A 6 4.301 -5.668 -5.180 1.00 20.24 H new ATOM 0 HA LEU A 6 6.975 -6.090 -6.006 1.00 64.45 H new ATOM 0 HB2 LEU A 6 7.488 -5.499 -3.661 1.00 35.50 H new ATOM 0 HB3 LEU A 6 6.380 -4.370 -4.417 1.00 35.50 H new ATOM 0 HG LEU A 6 4.640 -6.126 -3.212 1.00 13.43 H new ATOM 0 HD11 LEU A 6 5.457 -6.433 -0.909 1.00 73.11 H new ATOM 0 HD12 LEU A 6 6.461 -7.310 -2.088 1.00 73.11 H new ATOM 0 HD13 LEU A 6 7.042 -5.781 -1.389 1.00 73.11 H new ATOM 0 HD21 LEU A 6 4.326 -4.335 -1.546 1.00 64.21 H new ATOM 0 HD22 LEU A 6 5.867 -3.601 -2.052 1.00 64.21 H new ATOM 0 HD23 LEU A 6 4.503 -3.681 -3.192 1.00 64.21 H new ATOM 119 N ALA A 7 5.545 -8.515 -4.382 1.00 44.33 N ATOM 120 CA ALA A 7 5.702 -9.893 -3.935 1.00 22.01 C ATOM 121 C ALA A 7 6.116 -10.801 -5.088 1.00 55.13 C ATOM 122 O ALA A 7 6.767 -11.825 -4.882 1.00 4.53 O ATOM 123 CB ALA A 7 4.411 -10.393 -3.304 1.00 23.14 C ATOM 0 H ALA A 7 4.582 -8.178 -4.379 1.00 44.33 H new ATOM 0 HA ALA A 7 6.493 -9.918 -3.186 1.00 22.01 H new ATOM 0 HB1 ALA A 7 4.542 -11.424 -2.975 1.00 23.14 H new ATOM 0 HB2 ALA A 7 4.159 -9.768 -2.448 1.00 23.14 H new ATOM 0 HB3 ALA A 7 3.606 -10.346 -4.037 1.00 23.14 H new ATOM 129 N TRP A 8 5.732 -10.420 -6.301 1.00 50.03 N ATOM 130 CA TRP A 8 6.063 -11.201 -7.488 1.00 33.22 C ATOM 131 C TRP A 8 7.392 -10.751 -8.083 1.00 3.12 C ATOM 132 O TRP A 8 8.097 -11.536 -8.717 1.00 42.23 O ATOM 133 CB TRP A 8 4.953 -11.074 -8.533 1.00 21.22 C ATOM 134 CG TRP A 8 3.781 -11.969 -8.266 1.00 15.32 C ATOM 135 CD1 TRP A 8 3.193 -12.211 -7.057 1.00 51.11 C ATOM 136 CD2 TRP A 8 3.055 -12.741 -9.229 1.00 22.13 C ATOM 137 NE1 TRP A 8 2.146 -13.087 -7.211 1.00 32.44 N ATOM 138 CE2 TRP A 8 2.040 -13.427 -8.533 1.00 41.14 C ATOM 139 CE3 TRP A 8 3.163 -12.919 -10.611 1.00 10.44 C ATOM 140 CZ2 TRP A 8 1.142 -14.276 -9.175 1.00 11.24 C ATOM 141 CZ3 TRP A 8 2.271 -13.762 -11.245 1.00 50.35 C ATOM 142 CH2 TRP A 8 1.271 -14.431 -10.528 1.00 74.10 C ATOM 0 H TRP A 8 5.191 -9.576 -6.489 1.00 50.03 H new ATOM 0 HA TRP A 8 6.155 -12.246 -7.191 1.00 33.22 H new ATOM 0 HB2 TRP A 8 4.611 -10.040 -8.566 1.00 21.22 H new ATOM 0 HB3 TRP A 8 5.362 -11.306 -9.517 1.00 21.22 H new ATOM 0 HD1 TRP A 8 3.505 -11.778 -6.118 1.00 51.11 H new ATOM 0 HE1 TRP A 8 1.545 -13.429 -6.461 1.00 32.44 H new ATOM 0 HE3 TRP A 8 3.930 -12.407 -11.173 1.00 10.44 H new ATOM 0 HZ2 TRP A 8 0.371 -14.794 -8.624 1.00 11.24 H new ATOM 0 HZ3 TRP A 8 2.346 -13.908 -12.312 1.00 50.35 H new ATOM 0 HH2 TRP A 8 0.588 -15.082 -11.054 1.00 74.10 H new ATOM 153 N VAL A 9 7.730 -9.482 -7.874 1.00 20.30 N ATOM 154 CA VAL A 9 8.976 -8.928 -8.389 1.00 24.20 C ATOM 155 C VAL A 9 10.172 -9.422 -7.582 1.00 0.51 C ATOM 156 O VAL A 9 11.273 -9.571 -8.112 1.00 71.33 O ATOM 157 CB VAL A 9 8.957 -7.388 -8.368 1.00 61.21 C ATOM 158 CG1 VAL A 9 10.275 -6.830 -8.884 1.00 31.42 C ATOM 159 CG2 VAL A 9 7.788 -6.859 -9.186 1.00 24.43 C ATOM 0 H VAL A 9 7.158 -8.819 -7.351 1.00 20.30 H new ATOM 0 HA VAL A 9 9.071 -9.268 -9.420 1.00 24.20 H new ATOM 0 HB VAL A 9 8.829 -7.058 -7.337 1.00 61.21 H new ATOM 0 HG11 VAL A 9 10.243 -5.741 -8.862 1.00 31.42 H new ATOM 0 HG12 VAL A 9 11.091 -7.182 -8.253 1.00 31.42 H new ATOM 0 HG13 VAL A 9 10.437 -7.167 -9.908 1.00 31.42 H new ATOM 0 HG21 VAL A 9 7.790 -5.769 -9.160 1.00 24.43 H new ATOM 0 HG22 VAL A 9 7.883 -7.198 -10.218 1.00 24.43 H new ATOM 0 HG23 VAL A 9 6.853 -7.230 -8.767 1.00 24.43 H new ATOM 169 N ASP A 10 9.948 -9.673 -6.297 1.00 10.01 N ATOM 170 CA ASP A 10 11.007 -10.151 -5.415 1.00 73.55 C ATOM 171 C ASP A 10 11.681 -11.389 -5.999 1.00 21.45 C ATOM 172 O ASP A 10 12.882 -11.403 -6.270 1.00 11.42 O ATOM 173 CB ASP A 10 10.442 -10.468 -4.030 1.00 31.02 C ATOM 174 CG ASP A 10 10.762 -9.389 -3.014 1.00 23.42 C ATOM 175 OD1 ASP A 10 10.043 -8.369 -2.985 1.00 73.50 O ATOM 176 OD2 ASP A 10 11.733 -9.565 -2.248 1.00 3.21 O ATOM 0 H ASP A 10 9.043 -9.554 -5.843 1.00 10.01 H new ATOM 0 HA ASP A 10 11.753 -9.362 -5.322 1.00 73.55 H new ATOM 0 HB2 ASP A 10 9.361 -10.588 -4.100 1.00 31.02 H new ATOM 0 HB3 ASP A 10 10.846 -11.420 -3.685 1.00 31.02 H new ATOM 181 N PRO A 11 10.892 -12.456 -6.195 1.00 61.14 N ATOM 182 CA PRO A 11 11.391 -13.719 -6.747 1.00 44.05 C ATOM 183 C PRO A 11 11.764 -13.600 -8.221 1.00 64.12 C ATOM 184 O PRO A 11 12.501 -14.430 -8.754 1.00 10.24 O ATOM 185 CB PRO A 11 10.209 -14.675 -6.571 1.00 24.45 C ATOM 186 CG PRO A 11 9.009 -13.793 -6.544 1.00 61.40 C ATOM 187 CD PRO A 11 9.452 -12.511 -5.895 1.00 34.32 C ATOM 0 HA PRO A 11 12.302 -14.050 -6.249 1.00 44.05 H new ATOM 0 HB2 PRO A 11 10.155 -15.392 -7.390 1.00 24.45 H new ATOM 0 HB3 PRO A 11 10.299 -15.250 -5.649 1.00 24.45 H new ATOM 0 HG2 PRO A 11 8.635 -13.611 -7.552 1.00 61.40 H new ATOM 0 HG3 PRO A 11 8.198 -14.255 -5.982 1.00 61.40 H new ATOM 0 HD2 PRO A 11 8.923 -11.650 -6.304 1.00 34.32 H new ATOM 0 HD3 PRO A 11 9.265 -12.519 -4.821 1.00 34.32 H new ATOM 195 N ALA A 12 11.251 -12.563 -8.875 1.00 5.11 N ATOM 196 CA ALA A 12 11.533 -12.335 -10.287 1.00 2.53 C ATOM 197 C ALA A 12 12.961 -11.838 -10.488 1.00 72.03 C ATOM 198 O ALA A 12 13.792 -12.530 -11.078 1.00 15.32 O ATOM 199 CB ALA A 12 10.539 -11.340 -10.869 1.00 64.41 C ATOM 0 H ALA A 12 10.638 -11.868 -8.450 1.00 5.11 H new ATOM 0 HA ALA A 12 11.429 -13.285 -10.811 1.00 2.53 H new ATOM 0 HB1 ALA A 12 10.761 -11.179 -11.924 1.00 64.41 H new ATOM 0 HB2 ALA A 12 9.528 -11.734 -10.767 1.00 64.41 H new ATOM 0 HB3 ALA A 12 10.615 -10.394 -10.333 1.00 64.41 H new ATOM 205 N TYR A 13 13.239 -10.636 -9.996 1.00 61.03 N ATOM 206 CA TYR A 13 14.566 -10.046 -10.125 1.00 40.34 C ATOM 207 C TYR A 13 15.640 -11.005 -9.623 1.00 24.15 C ATOM 208 O TYR A 13 16.639 -11.246 -10.300 1.00 74.05 O ATOM 209 CB TYR A 13 14.639 -8.729 -9.350 1.00 41.05 C ATOM 210 CG TYR A 13 15.326 -7.617 -10.110 1.00 4.21 C ATOM 211 CD1 TYR A 13 16.712 -7.506 -10.116 1.00 75.31 C ATOM 212 CD2 TYR A 13 14.591 -6.676 -10.820 1.00 41.11 C ATOM 213 CE1 TYR A 13 17.344 -6.491 -10.808 1.00 20.41 C ATOM 214 CE2 TYR A 13 15.215 -5.659 -11.516 1.00 1.31 C ATOM 215 CZ TYR A 13 16.592 -5.570 -11.507 1.00 34.54 C ATOM 216 OH TYR A 13 17.217 -4.558 -12.197 1.00 52.23 O ATOM 0 H TYR A 13 12.563 -10.051 -9.504 1.00 61.03 H new ATOM 0 HA TYR A 13 14.747 -9.849 -11.182 1.00 40.34 H new ATOM 0 HB2 TYR A 13 13.628 -8.412 -9.093 1.00 41.05 H new ATOM 0 HB3 TYR A 13 15.168 -8.898 -8.412 1.00 41.05 H new ATOM 0 HD1 TYR A 13 17.305 -8.225 -9.570 1.00 75.31 H new ATOM 0 HD2 TYR A 13 13.513 -6.741 -10.828 1.00 41.11 H new ATOM 0 HE1 TYR A 13 18.422 -6.419 -10.802 1.00 20.41 H new ATOM 0 HE2 TYR A 13 14.628 -4.937 -12.064 1.00 1.31 H new ATOM 0 HH TYR A 13 16.544 -3.997 -12.636 1.00 52.23 H new ATOM 226 N GLU A 14 15.426 -11.550 -8.429 1.00 4.32 N ATOM 227 CA GLU A 14 16.376 -12.483 -7.834 1.00 42.23 C ATOM 228 C GLU A 14 16.710 -13.612 -8.805 1.00 40.22 C ATOM 229 O GLU A 14 17.850 -14.072 -8.872 1.00 2.33 O ATOM 230 CB GLU A 14 15.811 -13.062 -6.536 1.00 21.41 C ATOM 231 CG GLU A 14 15.659 -12.036 -5.426 1.00 42.54 C ATOM 232 CD GLU A 14 14.738 -12.506 -4.318 1.00 32.31 C ATOM 233 OE1 GLU A 14 14.777 -13.709 -3.984 1.00 11.23 O ATOM 234 OE2 GLU A 14 13.978 -11.671 -3.784 1.00 74.24 O ATOM 0 H GLU A 14 14.604 -11.362 -7.855 1.00 4.32 H new ATOM 0 HA GLU A 14 17.292 -11.936 -7.611 1.00 42.23 H new ATOM 0 HB2 GLU A 14 14.838 -13.509 -6.741 1.00 21.41 H new ATOM 0 HB3 GLU A 14 16.464 -13.863 -6.191 1.00 21.41 H new ATOM 0 HG2 GLU A 14 16.640 -11.812 -5.007 1.00 42.54 H new ATOM 0 HG3 GLU A 14 15.272 -11.107 -5.845 1.00 42.54 H new ATOM 241 N PHE A 15 15.707 -14.054 -9.556 1.00 70.23 N ATOM 242 CA PHE A 15 15.892 -15.130 -10.523 1.00 25.32 C ATOM 243 C PHE A 15 16.698 -14.648 -11.726 1.00 33.01 C ATOM 244 O PHE A 15 17.561 -15.363 -12.235 1.00 73.45 O ATOM 245 CB PHE A 15 14.537 -15.669 -10.985 1.00 12.31 C ATOM 246 CG PHE A 15 14.258 -17.069 -10.520 1.00 21.51 C ATOM 247 CD1 PHE A 15 14.396 -17.410 -9.184 1.00 21.40 C ATOM 248 CD2 PHE A 15 13.857 -18.045 -11.418 1.00 65.14 C ATOM 249 CE1 PHE A 15 14.141 -18.699 -8.754 1.00 10.23 C ATOM 250 CE2 PHE A 15 13.600 -19.335 -10.994 1.00 25.21 C ATOM 251 CZ PHE A 15 13.741 -19.662 -9.660 1.00 5.05 C ATOM 0 H PHE A 15 14.758 -13.684 -9.514 1.00 70.23 H new ATOM 0 HA PHE A 15 16.446 -15.932 -10.035 1.00 25.32 H new ATOM 0 HB2 PHE A 15 13.749 -15.010 -10.620 1.00 12.31 H new ATOM 0 HB3 PHE A 15 14.496 -15.642 -12.074 1.00 12.31 H new ATOM 0 HD1 PHE A 15 14.706 -16.661 -8.471 1.00 21.40 H new ATOM 0 HD2 PHE A 15 13.744 -17.795 -12.462 1.00 65.14 H new ATOM 0 HE1 PHE A 15 14.254 -18.953 -7.710 1.00 10.23 H new ATOM 0 HE2 PHE A 15 13.289 -20.086 -11.705 1.00 25.21 H new ATOM 0 HZ PHE A 15 13.539 -20.669 -9.325 1.00 5.05 H new ATOM 261 N ILE A 16 16.408 -13.431 -12.174 1.00 65.23 N ATOM 262 CA ILE A 16 17.105 -12.853 -13.317 1.00 3.04 C ATOM 263 C ILE A 16 18.582 -12.633 -13.006 1.00 11.33 C ATOM 264 O ILE A 16 19.452 -12.943 -13.819 1.00 63.32 O ATOM 265 CB ILE A 16 16.476 -11.513 -13.740 1.00 40.34 C ATOM 266 CG1 ILE A 16 14.998 -11.705 -14.088 1.00 24.42 C ATOM 267 CG2 ILE A 16 17.231 -10.923 -14.922 1.00 61.34 C ATOM 268 CD1 ILE A 16 14.770 -12.618 -15.273 1.00 2.34 C ATOM 0 H ILE A 16 15.696 -12.827 -11.764 1.00 65.23 H new ATOM 0 HA ILE A 16 17.011 -13.564 -14.137 1.00 3.04 H new ATOM 0 HB ILE A 16 16.546 -10.816 -12.904 1.00 40.34 H new ATOM 0 HG12 ILE A 16 14.479 -12.112 -13.221 1.00 24.42 H new ATOM 0 HG13 ILE A 16 14.553 -10.732 -14.298 1.00 24.42 H new ATOM 0 HG21 ILE A 16 16.774 -9.976 -15.209 1.00 61.34 H new ATOM 0 HG22 ILE A 16 18.271 -10.754 -14.642 1.00 61.34 H new ATOM 0 HG23 ILE A 16 17.189 -11.616 -15.763 1.00 61.34 H new ATOM 0 HD11 ILE A 16 13.700 -12.708 -15.462 1.00 2.34 H new ATOM 0 HD12 ILE A 16 15.260 -12.202 -16.153 1.00 2.34 H new ATOM 0 HD13 ILE A 16 15.185 -13.603 -15.059 1.00 2.34 H new ATOM 280 N LYS A 17 18.858 -12.096 -11.822 1.00 71.10 N ATOM 281 CA LYS A 17 20.229 -11.836 -11.400 1.00 63.42 C ATOM 282 C LYS A 17 20.996 -13.141 -11.208 1.00 33.20 C ATOM 283 O LYS A 17 22.219 -13.178 -11.331 1.00 42.50 O ATOM 284 CB LYS A 17 20.241 -11.030 -10.100 1.00 14.42 C ATOM 285 CG LYS A 17 19.575 -11.743 -8.936 1.00 11.13 C ATOM 286 CD LYS A 17 19.679 -10.934 -7.653 1.00 72.44 C ATOM 287 CE LYS A 17 18.903 -9.630 -7.752 1.00 52.04 C ATOM 288 NZ LYS A 17 18.603 -9.060 -6.410 1.00 12.21 N ATOM 0 H LYS A 17 18.149 -11.832 -11.137 1.00 71.10 H new ATOM 0 HA LYS A 17 20.720 -11.258 -12.183 1.00 63.42 H new ATOM 0 HB2 LYS A 17 21.273 -10.802 -9.833 1.00 14.42 H new ATOM 0 HB3 LYS A 17 19.738 -10.078 -10.268 1.00 14.42 H new ATOM 0 HG2 LYS A 17 18.526 -11.922 -9.170 1.00 11.13 H new ATOM 0 HG3 LYS A 17 20.040 -12.718 -8.791 1.00 11.13 H new ATOM 0 HD2 LYS A 17 19.298 -11.523 -6.818 1.00 72.44 H new ATOM 0 HD3 LYS A 17 20.726 -10.720 -7.440 1.00 72.44 H new ATOM 0 HE2 LYS A 17 19.478 -8.909 -8.333 1.00 52.04 H new ATOM 0 HE3 LYS A 17 17.971 -9.802 -8.290 1.00 52.04 H new ATOM 0 HZ1 LYS A 17 18.073 -8.172 -6.521 1.00 12.21 H new ATOM 0 HZ2 LYS A 17 18.033 -9.738 -5.865 1.00 12.21 H new ATOM 0 HZ3 LYS A 17 19.493 -8.872 -5.906 1.00 12.21 H new ATOM 302 N GLY A 18 20.267 -14.212 -10.907 1.00 11.23 N ATOM 303 CA GLY A 18 20.895 -15.504 -10.704 1.00 45.00 C ATOM 304 C GLY A 18 21.132 -16.244 -12.005 1.00 70.25 C ATOM 305 O GLY A 18 22.076 -17.026 -12.121 1.00 20.13 O ATOM 0 H GLY A 18 19.253 -14.207 -10.800 1.00 11.23 H new ATOM 0 HA2 GLY A 18 21.846 -15.365 -10.190 1.00 45.00 H new ATOM 0 HA3 GLY A 18 20.266 -16.112 -10.053 1.00 45.00 H new ATOM 309 N PHE A 19 20.272 -15.999 -12.988 1.00 72.34 N ATOM 310 CA PHE A 19 20.390 -16.651 -14.288 1.00 0.33 C ATOM 311 C PHE A 19 21.535 -16.048 -15.096 1.00 63.11 C ATOM 312 O PHE A 19 22.207 -16.744 -15.856 1.00 73.33 O ATOM 313 CB PHE A 19 19.079 -16.524 -15.067 1.00 21.04 C ATOM 314 CG PHE A 19 18.232 -17.763 -15.020 1.00 31.32 C ATOM 315 CD1 PHE A 19 17.742 -18.238 -13.814 1.00 33.30 C ATOM 316 CD2 PHE A 19 17.925 -18.453 -16.182 1.00 21.13 C ATOM 317 CE1 PHE A 19 16.963 -19.379 -13.768 1.00 54.12 C ATOM 318 CE2 PHE A 19 17.146 -19.594 -16.142 1.00 70.12 C ATOM 319 CZ PHE A 19 16.663 -20.057 -14.934 1.00 3.12 C ATOM 0 H PHE A 19 19.486 -15.354 -12.910 1.00 72.34 H new ATOM 0 HA PHE A 19 20.603 -17.707 -14.119 1.00 0.33 H new ATOM 0 HB2 PHE A 19 18.507 -15.687 -14.666 1.00 21.04 H new ATOM 0 HB3 PHE A 19 19.305 -16.287 -16.107 1.00 21.04 H new ATOM 0 HD1 PHE A 19 17.971 -17.711 -12.900 1.00 33.30 H new ATOM 0 HD2 PHE A 19 18.299 -18.095 -17.130 1.00 21.13 H new ATOM 0 HE1 PHE A 19 16.589 -19.740 -12.821 1.00 54.12 H new ATOM 0 HE2 PHE A 19 16.915 -20.123 -17.055 1.00 70.12 H new ATOM 0 HZ PHE A 19 16.052 -20.947 -14.901 1.00 3.12 H new