USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=2 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+ -150:sc= 0 (180deg=-0.011) USER MOD ----------------------------------------------------------------- ATOM 23 N LYS A 2 -4.211 -5.672 -2.651 1.00 21.12 N ATOM 24 CA LYS A 2 -3.512 -6.911 -2.330 1.00 43.14 C ATOM 25 C LYS A 2 -2.001 -6.718 -2.406 1.00 5.24 C ATOM 26 O LYS A 2 -1.242 -7.424 -1.741 1.00 43.43 O ATOM 27 CB LYS A 2 -3.942 -8.026 -3.286 1.00 54.45 C ATOM 28 CG LYS A 2 -5.419 -8.368 -3.195 1.00 72.41 C ATOM 29 CD LYS A 2 -6.060 -8.445 -4.571 1.00 21.52 C ATOM 30 CE LYS A 2 -7.475 -8.997 -4.496 1.00 73.43 C ATOM 31 NZ LYS A 2 -7.486 -10.481 -4.368 1.00 51.01 N ATOM 0 HA LYS A 2 -3.775 -7.193 -1.310 1.00 43.14 H new ATOM 0 HB2 LYS A 2 -3.709 -7.727 -4.308 1.00 54.45 H new ATOM 0 HB3 LYS A 2 -3.357 -8.921 -3.074 1.00 54.45 H new ATOM 0 HG2 LYS A 2 -5.541 -9.322 -2.682 1.00 72.41 H new ATOM 0 HG3 LYS A 2 -5.931 -7.615 -2.596 1.00 72.41 H new ATOM 0 HD2 LYS A 2 -6.079 -7.452 -5.021 1.00 21.52 H new ATOM 0 HD3 LYS A 2 -5.455 -9.078 -5.220 1.00 21.52 H new ATOM 0 HE2 LYS A 2 -7.992 -8.555 -3.644 1.00 73.43 H new ATOM 0 HE3 LYS A 2 -8.026 -8.706 -5.390 1.00 73.43 H new ATOM 0 HZ1 LYS A 2 -8.469 -10.818 -4.320 1.00 51.01 H new ATOM 0 HZ2 LYS A 2 -7.015 -10.904 -5.193 1.00 51.01 H new ATOM 0 HZ3 LYS A 2 -6.982 -10.758 -3.502 1.00 51.01 H new ATOM 45 N TRP A 3 -1.571 -5.758 -3.217 1.00 12.03 N ATOM 46 CA TRP A 3 -0.150 -5.472 -3.377 1.00 10.32 C ATOM 47 C TRP A 3 0.606 -6.711 -3.842 1.00 71.32 C ATOM 48 O TRP A 3 1.623 -7.085 -3.259 1.00 72.04 O ATOM 49 CB TRP A 3 0.440 -4.963 -2.060 1.00 63.55 C ATOM 50 CG TRP A 3 0.116 -3.528 -1.779 1.00 53.52 C ATOM 51 CD1 TRP A 3 -0.041 -2.528 -2.696 1.00 41.23 C ATOM 52 CD2 TRP A 3 -0.090 -2.931 -0.494 1.00 23.32 C ATOM 53 NE1 TRP A 3 -0.331 -1.346 -2.058 1.00 54.14 N ATOM 54 CE2 TRP A 3 -0.368 -1.567 -0.707 1.00 41.01 C ATOM 55 CE3 TRP A 3 -0.068 -3.417 0.816 1.00 21.42 C ATOM 56 CZ2 TRP A 3 -0.620 -0.686 0.341 1.00 34.34 C ATOM 57 CZ3 TRP A 3 -0.318 -2.542 1.856 1.00 54.03 C ATOM 58 CH2 TRP A 3 -0.592 -1.189 1.614 1.00 74.33 C ATOM 0 H TRP A 3 -2.186 -5.165 -3.774 1.00 12.03 H new ATOM 0 HA TRP A 3 -0.044 -4.699 -4.138 1.00 10.32 H new ATOM 0 HB2 TRP A 3 0.068 -5.579 -1.241 1.00 63.55 H new ATOM 0 HB3 TRP A 3 1.523 -5.085 -2.084 1.00 63.55 H new ATOM 0 HD1 TRP A 3 0.049 -2.649 -3.765 1.00 41.23 H new ATOM 0 HE1 TRP A 3 -0.493 -0.449 -2.516 1.00 54.14 H new ATOM 0 HE3 TRP A 3 0.141 -4.458 1.012 1.00 21.42 H new ATOM 0 HZ2 TRP A 3 -0.830 0.357 0.156 1.00 34.34 H new ATOM 0 HZ3 TRP A 3 -0.302 -2.907 2.872 1.00 54.03 H new ATOM 0 HH2 TRP A 3 -0.785 -0.530 2.448 1.00 74.33 H new ATOM 69 N GLY A 4 0.102 -7.346 -4.897 1.00 2.43 N ATOM 70 CA GLY A 4 0.744 -8.537 -5.422 1.00 15.30 C ATOM 71 C GLY A 4 1.732 -8.223 -6.528 1.00 32.43 C ATOM 72 O GLY A 4 2.107 -9.104 -7.302 1.00 23.15 O ATOM 0 H GLY A 4 -0.739 -7.057 -5.397 1.00 2.43 H new ATOM 0 HA2 GLY A 4 1.261 -9.054 -4.613 1.00 15.30 H new ATOM 0 HA3 GLY A 4 -0.017 -9.219 -5.801 1.00 15.30 H new ATOM 76 N TRP A 5 2.153 -6.966 -6.604 1.00 33.13 N ATOM 77 CA TRP A 5 3.102 -6.539 -7.625 1.00 5.43 C ATOM 78 C TRP A 5 4.528 -6.909 -7.231 1.00 61.34 C ATOM 79 O TRP A 5 5.211 -7.640 -7.951 1.00 1.15 O ATOM 80 CB TRP A 5 2.998 -5.029 -7.848 1.00 11.03 C ATOM 81 CG TRP A 5 1.602 -4.567 -8.138 1.00 41.33 C ATOM 82 CD1 TRP A 5 0.573 -5.322 -8.624 1.00 31.15 C ATOM 83 CD2 TRP A 5 1.084 -3.244 -7.964 1.00 12.44 C ATOM 84 NE1 TRP A 5 -0.554 -4.548 -8.761 1.00 70.11 N ATOM 85 CE2 TRP A 5 -0.267 -3.269 -8.362 1.00 71.51 C ATOM 86 CE3 TRP A 5 1.628 -2.040 -7.508 1.00 24.35 C ATOM 87 CZ2 TRP A 5 -1.077 -2.138 -8.319 1.00 35.14 C ATOM 88 CZ3 TRP A 5 0.823 -0.918 -7.465 1.00 71.22 C ATOM 89 CH2 TRP A 5 -0.518 -0.973 -7.868 1.00 31.41 C ATOM 0 H TRP A 5 1.852 -6.225 -5.971 1.00 33.13 H new ATOM 0 HA TRP A 5 2.855 -7.054 -8.553 1.00 5.43 H new ATOM 0 HB2 TRP A 5 3.368 -4.512 -6.963 1.00 11.03 H new ATOM 0 HB3 TRP A 5 3.647 -4.746 -8.677 1.00 11.03 H new ATOM 0 HD1 TRP A 5 0.636 -6.373 -8.865 1.00 31.15 H new ATOM 0 HE1 TRP A 5 -1.458 -4.873 -9.104 1.00 70.11 H new ATOM 0 HE3 TRP A 5 2.660 -1.988 -7.195 1.00 24.35 H new ATOM 0 HZ2 TRP A 5 -2.110 -2.178 -8.631 1.00 35.14 H new ATOM 0 HZ3 TRP A 5 1.234 0.017 -7.115 1.00 71.22 H new ATOM 0 HH2 TRP A 5 -1.122 -0.079 -7.822 1.00 31.41 H new ATOM 100 N LEU A 6 4.972 -6.402 -6.087 1.00 22.22 N ATOM 101 CA LEU A 6 6.318 -6.681 -5.598 1.00 1.24 C ATOM 102 C LEU A 6 6.485 -8.163 -5.276 1.00 52.44 C ATOM 103 O LEU A 6 7.593 -8.696 -5.317 1.00 41.24 O ATOM 104 CB LEU A 6 6.614 -5.841 -4.354 1.00 31.13 C ATOM 105 CG LEU A 6 5.568 -5.900 -3.240 1.00 30.12 C ATOM 106 CD1 LEU A 6 6.195 -6.392 -1.944 1.00 51.24 C ATOM 107 CD2 LEU A 6 4.925 -4.536 -3.039 1.00 1.50 C ATOM 0 H LEU A 6 4.420 -5.796 -5.480 1.00 22.22 H new ATOM 0 HA LEU A 6 7.025 -6.417 -6.384 1.00 1.24 H new ATOM 0 HB2 LEU A 6 7.572 -6.161 -3.943 1.00 31.13 H new ATOM 0 HB3 LEU A 6 6.730 -4.802 -4.661 1.00 31.13 H new ATOM 0 HG LEU A 6 4.791 -6.606 -3.535 1.00 30.12 H new ATOM 0 HD11 LEU A 6 5.436 -6.427 -1.163 1.00 51.24 H new ATOM 0 HD12 LEU A 6 6.607 -7.390 -2.095 1.00 51.24 H new ATOM 0 HD13 LEU A 6 6.992 -5.712 -1.644 1.00 51.24 H new ATOM 0 HD21 LEU A 6 4.183 -4.597 -2.243 1.00 1.50 H new ATOM 0 HD22 LEU A 6 5.691 -3.809 -2.767 1.00 1.50 H new ATOM 0 HD23 LEU A 6 4.440 -4.223 -3.963 1.00 1.50 H new ATOM 119 N ALA A 7 5.376 -8.822 -4.959 1.00 33.34 N ATOM 120 CA ALA A 7 5.398 -10.243 -4.635 1.00 24.32 C ATOM 121 C ALA A 7 5.828 -11.074 -5.839 1.00 71.02 C ATOM 122 O ALA A 7 6.411 -12.147 -5.688 1.00 63.53 O ATOM 123 CB ALA A 7 4.032 -10.694 -4.141 1.00 13.13 C ATOM 0 H ALA A 7 4.451 -8.395 -4.920 1.00 33.34 H new ATOM 0 HA ALA A 7 6.128 -10.397 -3.840 1.00 24.32 H new ATOM 0 HB1 ALA A 7 4.064 -11.757 -3.903 1.00 13.13 H new ATOM 0 HB2 ALA A 7 3.764 -10.130 -3.248 1.00 13.13 H new ATOM 0 HB3 ALA A 7 3.288 -10.518 -4.918 1.00 13.13 H new ATOM 129 N TRP A 8 5.535 -10.571 -7.033 1.00 62.41 N ATOM 130 CA TRP A 8 5.891 -11.269 -8.264 1.00 0.52 C ATOM 131 C TRP A 8 7.279 -10.856 -8.741 1.00 50.14 C ATOM 132 O TRP A 8 7.958 -11.613 -9.434 1.00 64.54 O ATOM 133 CB TRP A 8 4.857 -10.982 -9.354 1.00 10.12 C ATOM 134 CG TRP A 8 3.625 -11.828 -9.241 1.00 61.22 C ATOM 135 CD1 TRP A 8 2.940 -12.131 -8.099 1.00 64.11 C ATOM 136 CD2 TRP A 8 2.934 -12.482 -10.311 1.00 54.42 C ATOM 137 NE1 TRP A 8 1.865 -12.934 -8.395 1.00 12.44 N ATOM 138 CE2 TRP A 8 1.838 -13.162 -9.745 1.00 20.31 C ATOM 139 CE3 TRP A 8 3.132 -12.556 -11.692 1.00 72.24 C ATOM 140 CZ2 TRP A 8 0.947 -13.907 -10.513 1.00 23.41 C ATOM 141 CZ3 TRP A 8 2.247 -13.296 -12.453 1.00 60.43 C ATOM 142 CH2 TRP A 8 1.165 -13.963 -11.863 1.00 24.33 C ATOM 0 H TRP A 8 5.053 -9.684 -7.175 1.00 62.41 H new ATOM 0 HA TRP A 8 5.902 -12.339 -8.056 1.00 0.52 H new ATOM 0 HB2 TRP A 8 4.573 -9.931 -9.308 1.00 10.12 H new ATOM 0 HB3 TRP A 8 5.313 -11.146 -10.330 1.00 10.12 H new ATOM 0 HD1 TRP A 8 3.204 -11.790 -7.109 1.00 64.11 H new ATOM 0 HE1 TRP A 8 1.195 -13.301 -7.719 1.00 12.44 H new ATOM 0 HE3 TRP A 8 3.962 -12.044 -12.157 1.00 72.24 H new ATOM 0 HZ2 TRP A 8 0.113 -14.422 -10.059 1.00 23.41 H new ATOM 0 HZ3 TRP A 8 2.392 -13.361 -13.521 1.00 60.43 H new ATOM 0 HH2 TRP A 8 0.490 -14.532 -12.485 1.00 24.33 H new ATOM 153 N VAL A 9 7.695 -9.650 -8.367 1.00 21.44 N ATOM 154 CA VAL A 9 9.003 -9.138 -8.756 1.00 4.10 C ATOM 155 C VAL A 9 10.103 -9.708 -7.867 1.00 44.44 C ATOM 156 O VAL A 9 11.252 -9.838 -8.290 1.00 42.24 O ATOM 157 CB VAL A 9 9.047 -7.600 -8.686 1.00 42.12 C ATOM 158 CG1 VAL A 9 10.426 -7.087 -9.071 1.00 44.22 C ATOM 159 CG2 VAL A 9 7.976 -6.996 -9.581 1.00 14.30 C ATOM 0 H VAL A 9 7.145 -9.010 -7.795 1.00 21.44 H new ATOM 0 HA VAL A 9 9.173 -9.453 -9.786 1.00 4.10 H new ATOM 0 HB VAL A 9 8.846 -7.294 -7.659 1.00 42.12 H new ATOM 0 HG11 VAL A 9 10.438 -5.998 -9.016 1.00 44.22 H new ATOM 0 HG12 VAL A 9 11.170 -7.493 -8.386 1.00 44.22 H new ATOM 0 HG13 VAL A 9 10.660 -7.401 -10.088 1.00 44.22 H new ATOM 0 HG21 VAL A 9 8.021 -5.909 -9.520 1.00 14.30 H new ATOM 0 HG22 VAL A 9 8.144 -7.309 -10.612 1.00 14.30 H new ATOM 0 HG23 VAL A 9 6.994 -7.337 -9.254 1.00 14.30 H new ATOM 169 N ASP A 10 9.744 -10.046 -6.634 1.00 70.11 N ATOM 170 CA ASP A 10 10.700 -10.604 -5.685 1.00 23.00 C ATOM 171 C ASP A 10 11.401 -11.825 -6.273 1.00 52.24 C ATOM 172 O ASP A 10 12.622 -11.856 -6.428 1.00 11.13 O ATOM 173 CB ASP A 10 9.995 -10.984 -4.382 1.00 4.22 C ATOM 174 CG ASP A 10 10.285 -10.006 -3.260 1.00 42.45 C ATOM 175 OD1 ASP A 10 11.326 -10.164 -2.588 1.00 61.15 O ATOM 176 OD2 ASP A 10 9.472 -9.081 -3.055 1.00 54.13 O ATOM 0 H ASP A 10 8.798 -9.943 -6.268 1.00 70.11 H new ATOM 0 HA ASP A 10 11.451 -9.843 -5.474 1.00 23.00 H new ATOM 0 HB2 ASP A 10 8.919 -11.027 -4.553 1.00 4.22 H new ATOM 0 HB3 ASP A 10 10.310 -11.983 -4.080 1.00 4.22 H new ATOM 181 N PRO A 11 10.611 -12.856 -6.609 1.00 43.22 N ATOM 182 CA PRO A 11 11.134 -14.098 -7.185 1.00 61.32 C ATOM 183 C PRO A 11 11.652 -13.905 -8.606 1.00 64.33 C ATOM 184 O PRO A 11 12.393 -14.740 -9.125 1.00 40.35 O ATOM 185 CB PRO A 11 9.919 -15.030 -7.181 1.00 5.21 C ATOM 186 CG PRO A 11 8.742 -14.118 -7.218 1.00 3.44 C ATOM 187 CD PRO A 11 9.147 -12.888 -6.453 1.00 4.21 C ATOM 0 HA PRO A 11 11.985 -14.482 -6.622 1.00 61.32 H new ATOM 0 HB2 PRO A 11 9.930 -15.698 -8.042 1.00 5.21 H new ATOM 0 HB3 PRO A 11 9.905 -15.658 -6.291 1.00 5.21 H new ATOM 0 HG2 PRO A 11 8.474 -13.868 -8.245 1.00 3.44 H new ATOM 0 HG3 PRO A 11 7.869 -14.589 -6.766 1.00 3.44 H new ATOM 0 HD2 PRO A 11 8.680 -11.991 -6.859 1.00 4.21 H new ATOM 0 HD3 PRO A 11 8.856 -12.953 -5.405 1.00 4.21 H new ATOM 195 N ALA A 12 11.258 -12.800 -9.230 1.00 5.21 N ATOM 196 CA ALA A 12 11.686 -12.496 -10.590 1.00 74.51 C ATOM 197 C ALA A 12 13.156 -12.095 -10.627 1.00 2.31 C ATOM 198 O ALA A 12 13.986 -12.794 -11.208 1.00 25.23 O ATOM 199 CB ALA A 12 10.820 -11.394 -11.182 1.00 2.35 C ATOM 0 H ALA A 12 10.643 -12.100 -8.815 1.00 5.21 H new ATOM 0 HA ALA A 12 11.568 -13.397 -11.191 1.00 74.51 H new ATOM 0 HB1 ALA A 12 11.151 -11.177 -12.198 1.00 2.35 H new ATOM 0 HB2 ALA A 12 9.780 -11.719 -11.201 1.00 2.35 H new ATOM 0 HB3 ALA A 12 10.908 -10.495 -10.572 1.00 2.35 H new ATOM 205 N TYR A 13 13.471 -10.964 -10.005 1.00 25.45 N ATOM 206 CA TYR A 13 14.842 -10.468 -9.969 1.00 50.11 C ATOM 207 C TYR A 13 15.800 -11.548 -9.476 1.00 10.12 C ATOM 208 O TYR A 13 16.831 -11.807 -10.095 1.00 24.03 O ATOM 209 CB TYR A 13 14.937 -9.236 -9.068 1.00 1.31 C ATOM 210 CG TYR A 13 15.783 -8.125 -9.648 1.00 64.10 C ATOM 211 CD1 TYR A 13 15.229 -7.169 -10.490 1.00 75.41 C ATOM 212 CD2 TYR A 13 17.138 -8.031 -9.353 1.00 60.01 C ATOM 213 CE1 TYR A 13 15.998 -6.154 -11.023 1.00 2.41 C ATOM 214 CE2 TYR A 13 17.915 -7.018 -9.880 1.00 41.32 C ATOM 215 CZ TYR A 13 17.341 -6.082 -10.715 1.00 12.21 C ATOM 216 OH TYR A 13 18.111 -5.071 -11.243 1.00 14.45 O ATOM 0 H TYR A 13 12.796 -10.374 -9.519 1.00 25.45 H new ATOM 0 HA TYR A 13 15.128 -10.191 -10.984 1.00 50.11 H new ATOM 0 HB2 TYR A 13 13.933 -8.856 -8.879 1.00 1.31 H new ATOM 0 HB3 TYR A 13 15.352 -9.532 -8.105 1.00 1.31 H new ATOM 0 HD1 TYR A 13 14.178 -7.221 -10.732 1.00 75.41 H new ATOM 0 HD2 TYR A 13 17.591 -8.763 -8.700 1.00 60.01 H new ATOM 0 HE1 TYR A 13 15.551 -5.420 -11.677 1.00 2.41 H new ATOM 0 HE2 TYR A 13 18.966 -6.959 -9.640 1.00 41.32 H new ATOM 0 HH TYR A 13 19.034 -5.163 -10.927 1.00 14.45 H new ATOM 226 N GLU A 14 15.449 -12.175 -8.357 1.00 5.40 N ATOM 227 CA GLU A 14 16.278 -13.227 -7.780 1.00 10.32 C ATOM 228 C GLU A 14 16.610 -14.291 -8.822 1.00 3.30 C ATOM 229 O GLU A 14 17.716 -14.831 -8.843 1.00 45.11 O ATOM 230 CB GLU A 14 15.567 -13.870 -6.587 1.00 42.31 C ATOM 231 CG GLU A 14 15.547 -12.993 -5.346 1.00 75.31 C ATOM 232 CD GLU A 14 15.540 -13.800 -4.062 1.00 65.12 C ATOM 233 OE1 GLU A 14 14.822 -14.820 -4.005 1.00 12.42 O ATOM 234 OE2 GLU A 14 16.255 -13.411 -3.115 1.00 24.43 O ATOM 0 H GLU A 14 14.598 -11.973 -7.833 1.00 5.40 H new ATOM 0 HA GLU A 14 17.209 -12.775 -7.439 1.00 10.32 H new ATOM 0 HB2 GLU A 14 14.542 -14.107 -6.871 1.00 42.31 H new ATOM 0 HB3 GLU A 14 16.058 -14.813 -6.347 1.00 42.31 H new ATOM 0 HG2 GLU A 14 16.418 -12.338 -5.354 1.00 75.31 H new ATOM 0 HG3 GLU A 14 14.666 -12.352 -5.373 1.00 75.31 H new ATOM 241 N PHE A 15 15.644 -14.587 -9.685 1.00 22.31 N ATOM 242 CA PHE A 15 15.833 -15.588 -10.729 1.00 55.32 C ATOM 243 C PHE A 15 16.767 -15.068 -11.818 1.00 21.32 C ATOM 244 O PHE A 15 17.616 -15.802 -12.323 1.00 65.55 O ATOM 245 CB PHE A 15 14.485 -15.977 -11.341 1.00 1.10 C ATOM 246 CG PHE A 15 14.118 -17.416 -11.115 1.00 54.35 C ATOM 247 CD1 PHE A 15 14.186 -17.971 -9.848 1.00 74.41 C ATOM 248 CD2 PHE A 15 13.705 -18.213 -12.171 1.00 54.51 C ATOM 249 CE1 PHE A 15 13.848 -19.295 -9.637 1.00 52.00 C ATOM 250 CE2 PHE A 15 13.365 -19.536 -11.966 1.00 61.50 C ATOM 251 CZ PHE A 15 13.438 -20.079 -10.698 1.00 10.33 C ATOM 0 H PHE A 15 14.723 -14.149 -9.682 1.00 22.31 H new ATOM 0 HA PHE A 15 16.287 -16.469 -10.276 1.00 55.32 H new ATOM 0 HB2 PHE A 15 13.706 -15.341 -10.920 1.00 1.10 H new ATOM 0 HB3 PHE A 15 14.511 -15.781 -12.413 1.00 1.10 H new ATOM 0 HD1 PHE A 15 14.507 -17.363 -9.015 1.00 74.41 H new ATOM 0 HD2 PHE A 15 13.648 -17.795 -13.165 1.00 54.51 H new ATOM 0 HE1 PHE A 15 13.904 -19.716 -8.644 1.00 52.00 H new ATOM 0 HE2 PHE A 15 13.042 -20.146 -12.797 1.00 61.50 H new ATOM 0 HZ PHE A 15 13.175 -21.114 -10.536 1.00 10.33 H new ATOM 261 N ILE A 16 16.603 -13.799 -12.173 1.00 42.44 N ATOM 262 CA ILE A 16 17.432 -13.181 -13.201 1.00 52.41 C ATOM 263 C ILE A 16 18.889 -13.104 -12.759 1.00 44.25 C ATOM 264 O ILE A 16 19.800 -13.410 -13.529 1.00 61.51 O ATOM 265 CB ILE A 16 16.937 -11.764 -13.547 1.00 14.11 C ATOM 266 CG1 ILE A 16 15.483 -11.810 -14.024 1.00 24.15 C ATOM 267 CG2 ILE A 16 17.828 -11.135 -14.608 1.00 30.53 C ATOM 268 CD1 ILE A 16 15.294 -12.580 -15.312 1.00 23.13 C ATOM 0 H ILE A 16 15.904 -13.178 -11.765 1.00 42.44 H new ATOM 0 HA ILE A 16 17.356 -13.810 -14.088 1.00 52.41 H new ATOM 0 HB ILE A 16 16.986 -11.149 -12.648 1.00 14.11 H new ATOM 0 HG12 ILE A 16 14.868 -12.262 -13.246 1.00 24.15 H new ATOM 0 HG13 ILE A 16 15.122 -10.791 -14.163 1.00 24.15 H new ATOM 0 HG21 ILE A 16 17.465 -10.134 -14.841 1.00 30.53 H new ATOM 0 HG22 ILE A 16 18.850 -11.072 -14.234 1.00 30.53 H new ATOM 0 HG23 ILE A 16 17.808 -11.747 -15.509 1.00 30.53 H new ATOM 0 HD11 ILE A 16 14.240 -12.571 -15.590 1.00 23.13 H new ATOM 0 HD12 ILE A 16 15.882 -12.115 -16.103 1.00 23.13 H new ATOM 0 HD13 ILE A 16 15.624 -13.610 -15.172 1.00 23.13 H new ATOM 280 N LYS A 17 19.104 -12.694 -11.514 1.00 35.02 N ATOM 281 CA LYS A 17 20.450 -12.579 -10.966 1.00 61.54 C ATOM 282 C LYS A 17 21.103 -13.952 -10.837 1.00 3.22 C ATOM 283 O LYS A 17 22.327 -14.073 -10.868 1.00 2.20 O ATOM 284 CB LYS A 17 20.411 -11.891 -9.600 1.00 54.34 C ATOM 285 CG LYS A 17 19.601 -12.647 -8.561 1.00 5.00 C ATOM 286 CD LYS A 17 19.656 -11.962 -7.206 1.00 35.13 C ATOM 287 CE LYS A 17 19.903 -12.961 -6.086 1.00 22.12 C ATOM 288 NZ LYS A 17 21.305 -13.465 -6.092 1.00 13.33 N ATOM 0 H LYS A 17 18.362 -12.435 -10.864 1.00 35.02 H new ATOM 0 HA LYS A 17 21.044 -11.975 -11.652 1.00 61.54 H new ATOM 0 HB2 LYS A 17 21.431 -11.769 -9.235 1.00 54.34 H new ATOM 0 HB3 LYS A 17 19.993 -10.891 -9.718 1.00 54.34 H new ATOM 0 HG2 LYS A 17 18.565 -12.722 -8.890 1.00 5.00 H new ATOM 0 HG3 LYS A 17 19.981 -13.664 -8.471 1.00 5.00 H new ATOM 0 HD2 LYS A 17 20.448 -11.213 -7.208 1.00 35.13 H new ATOM 0 HD3 LYS A 17 18.719 -11.435 -7.025 1.00 35.13 H new ATOM 0 HE2 LYS A 17 19.690 -12.490 -5.126 1.00 22.12 H new ATOM 0 HE3 LYS A 17 19.215 -13.800 -6.189 1.00 22.12 H new ATOM 0 HZ1 LYS A 17 21.327 -14.434 -5.716 1.00 13.33 H new ATOM 0 HZ2 LYS A 17 21.670 -13.463 -7.066 1.00 13.33 H new ATOM 0 HZ3 LYS A 17 21.898 -12.850 -5.499 1.00 13.33 H new ATOM 302 N GLY A 18 20.278 -14.984 -10.693 1.00 32.14 N ATOM 303 CA GLY A 18 20.794 -16.334 -10.562 1.00 60.11 C ATOM 304 C GLY A 18 21.076 -16.979 -11.904 1.00 63.24 C ATOM 305 O GLY A 18 22.033 -17.742 -12.046 1.00 55.21 O ATOM 0 H GLY A 18 19.261 -14.909 -10.665 1.00 32.14 H new ATOM 0 HA2 GLY A 18 21.710 -16.314 -9.972 1.00 60.11 H new ATOM 0 HA3 GLY A 18 20.075 -16.943 -10.013 1.00 60.11 H new ATOM 309 N PHE A 19 20.242 -16.675 -12.893 1.00 14.24 N ATOM 310 CA PHE A 19 20.405 -17.233 -14.230 1.00 55.31 C ATOM 311 C PHE A 19 21.591 -16.592 -14.946 1.00 35.53 C ATOM 312 O PHE A 19 22.196 -17.197 -15.830 1.00 2.23 O ATOM 313 CB PHE A 19 19.129 -17.028 -15.050 1.00 31.11 C ATOM 314 CG PHE A 19 18.464 -18.313 -15.454 1.00 52.32 C ATOM 315 CD1 PHE A 19 18.836 -18.964 -16.619 1.00 61.20 C ATOM 316 CD2 PHE A 19 17.467 -18.869 -14.669 1.00 54.14 C ATOM 317 CE1 PHE A 19 18.225 -20.146 -16.994 1.00 1.13 C ATOM 318 CE2 PHE A 19 16.852 -20.051 -15.039 1.00 2.32 C ATOM 319 CZ PHE A 19 17.233 -20.690 -16.202 1.00 72.50 C ATOM 0 H PHE A 19 19.446 -16.045 -12.793 1.00 14.24 H new ATOM 0 HA PHE A 19 20.597 -18.301 -14.130 1.00 55.31 H new ATOM 0 HB2 PHE A 19 18.426 -16.431 -14.470 1.00 31.11 H new ATOM 0 HB3 PHE A 19 19.370 -16.456 -15.946 1.00 31.11 H new ATOM 0 HD1 PHE A 19 19.612 -18.543 -17.241 1.00 61.20 H new ATOM 0 HD2 PHE A 19 17.167 -18.374 -13.758 1.00 54.14 H new ATOM 0 HE1 PHE A 19 18.523 -20.643 -17.905 1.00 1.13 H new ATOM 0 HE2 PHE A 19 16.075 -20.474 -14.419 1.00 2.32 H new ATOM 0 HZ PHE A 19 16.756 -21.614 -16.492 1.00 72.50 H new