USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 146 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 9 GLU CD :(NH2R) USER MOD Single : A 1 GLY N :NH3+ -99:sc= 1.45 (180deg=-0.456) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.737 3.288 -1.832 1.00 0.00 N ATOM 2 CA GLY A 1 3.031 3.912 -2.030 1.00 0.00 C ATOM 3 C GLY A 1 4.036 2.985 -2.685 1.00 0.00 C ATOM 4 O GLY A 1 4.876 3.424 -3.471 1.00 0.00 O ATOM 0 H2 GLY A 1 1.092 3.578 -2.594 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.845 2.254 -1.844 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.909 4.803 -2.647 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.421 4.242 -1.067 1.00 0.00 H new ATOM 8 N LEU A 2 3.954 1.698 -2.360 1.00 0.00 N ATOM 9 CA LEU A 2 4.865 0.705 -2.923 1.00 0.00 C ATOM 10 C LEU A 2 4.125 -0.594 -3.241 1.00 0.00 C ATOM 11 O LEU A 2 3.232 -1.002 -2.499 1.00 0.00 O ATOM 12 CB LEU A 2 6.011 0.428 -1.948 1.00 0.00 C ATOM 13 CG LEU A 2 6.753 1.669 -1.450 1.00 0.00 C ATOM 14 CD1 LEU A 2 7.533 1.353 -0.185 1.00 0.00 C ATOM 15 CD2 LEU A 2 7.680 2.204 -2.532 1.00 0.00 C ATOM 0 H LEU A 2 3.266 1.318 -1.710 1.00 0.00 H new ATOM 0 HA LEU A 2 5.274 1.105 -3.851 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.613 -0.108 -1.087 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.728 -0.235 -2.433 1.00 0.00 H new ATOM 0 HG LEU A 2 6.018 2.439 -1.215 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.054 2.248 0.154 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.846 1.017 0.592 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.259 0.567 -0.392 1.00 0.00 H new ATOM 0 HD21 LEU A 2 8.200 3.087 -2.161 1.00 0.00 H new ATOM 0 HD22 LEU A 2 8.409 1.438 -2.798 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.096 2.470 -3.413 1.00 0.00 H new ATOM 27 N PRO A 3 4.486 -1.262 -4.352 1.00 0.00 N ATOM 28 CA PRO A 3 3.847 -2.518 -4.764 1.00 0.00 C ATOM 29 C PRO A 3 3.735 -3.519 -3.620 1.00 0.00 C ATOM 30 O PRO A 3 2.830 -4.353 -3.601 1.00 0.00 O ATOM 31 CB PRO A 3 4.784 -3.048 -5.848 1.00 0.00 C ATOM 32 CG PRO A 3 5.411 -1.829 -6.430 1.00 0.00 C ATOM 33 CD PRO A 3 5.541 -0.846 -5.298 1.00 0.00 C ATOM 0 HA PRO A 3 2.822 -2.362 -5.102 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.534 -3.719 -5.430 1.00 0.00 H new ATOM 0 HB3 PRO A 3 4.237 -3.612 -6.604 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.386 -2.059 -6.860 1.00 0.00 H new ATOM 0 HG3 PRO A 3 4.797 -1.420 -7.233 1.00 0.00 H new ATOM 0 HD2 PRO A 3 6.529 -0.890 -4.841 1.00 0.00 H new ATOM 0 HD3 PRO A 3 5.393 0.179 -5.638 1.00 0.00 H new ATOM 41 N ILE A 4 4.654 -3.427 -2.667 1.00 0.00 N ATOM 42 CA ILE A 4 4.651 -4.324 -1.520 1.00 0.00 C ATOM 43 C ILE A 4 3.692 -3.825 -0.445 1.00 0.00 C ATOM 44 O ILE A 4 3.324 -2.650 -0.424 1.00 0.00 O ATOM 45 CB ILE A 4 6.059 -4.466 -0.913 1.00 0.00 C ATOM 46 CG1 ILE A 4 6.644 -3.089 -0.599 1.00 0.00 C ATOM 47 CG2 ILE A 4 6.970 -5.233 -1.860 1.00 0.00 C ATOM 48 CD1 ILE A 4 7.673 -3.109 0.512 1.00 0.00 C ATOM 0 H ILE A 4 5.409 -2.741 -2.666 1.00 0.00 H new ATOM 0 HA ILE A 4 4.322 -5.300 -1.877 1.00 0.00 H new ATOM 0 HB ILE A 4 5.982 -5.027 0.018 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.103 -2.684 -1.501 1.00 0.00 H new ATOM 0 HG13 ILE A 4 5.835 -2.414 -0.322 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.961 -5.325 -1.416 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.558 -6.227 -2.036 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.044 -4.698 -2.807 1.00 0.00 H new ATOM 0 HD11 ILE A 4 8.045 -2.099 0.681 1.00 0.00 H new ATOM 0 HD12 ILE A 4 7.214 -3.484 1.426 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.501 -3.758 0.229 1.00 0.00 H new ATOM 60 N GLY A 5 3.288 -4.723 0.448 1.00 0.00 N ATOM 61 CA GLY A 5 2.374 -4.350 1.510 1.00 0.00 C ATOM 62 C GLY A 5 1.236 -5.338 1.676 1.00 0.00 C ATOM 63 O GLY A 5 1.465 -6.521 1.925 1.00 0.00 O ATOM 0 H GLY A 5 3.577 -5.701 0.455 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.924 -4.275 2.448 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.964 -3.362 1.301 1.00 0.00 H new ATOM 67 N TRP A 6 0.004 -4.851 1.544 1.00 0.00 N ATOM 68 CA TRP A 6 -1.172 -5.701 1.688 1.00 0.00 C ATOM 69 C TRP A 6 -2.118 -5.558 0.498 1.00 0.00 C ATOM 70 O TRP A 6 -2.554 -6.554 -0.076 1.00 0.00 O ATOM 71 CB TRP A 6 -1.914 -5.365 2.982 1.00 0.00 C ATOM 72 CG TRP A 6 -3.046 -6.301 3.277 1.00 0.00 C ATOM 73 CD1 TRP A 6 -4.378 -6.002 3.276 1.00 0.00 C ATOM 74 CD2 TRP A 6 -2.946 -7.689 3.618 1.00 0.00 C ATOM 75 NE1 TRP A 6 -5.112 -7.119 3.594 1.00 0.00 N ATOM 76 CE2 TRP A 6 -4.256 -8.167 3.808 1.00 0.00 C ATOM 77 CE3 TRP A 6 -1.876 -8.574 3.778 1.00 0.00 C ATOM 78 CZ2 TRP A 6 -4.524 -9.490 4.153 1.00 0.00 C ATOM 79 CZ3 TRP A 6 -2.142 -9.886 4.119 1.00 0.00 C ATOM 80 CH2 TRP A 6 -3.457 -10.334 4.303 1.00 0.00 C ATOM 0 H TRP A 6 -0.204 -3.874 1.338 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.828 -6.735 1.725 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.209 -5.386 3.813 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -2.300 -4.348 2.917 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -4.794 -5.030 3.057 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.129 -7.161 3.660 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.859 -8.238 3.638 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -5.537 -9.837 4.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.323 -10.578 4.246 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.632 -11.366 4.569 1.00 0.00 H new ATOM 91 N TRP A 7 -2.439 -4.318 0.137 1.00 0.00 N ATOM 92 CA TRP A 7 -3.345 -4.061 -0.979 1.00 0.00 C ATOM 93 C TRP A 7 -2.998 -2.752 -1.681 1.00 0.00 C ATOM 94 O TRP A 7 -2.116 -2.016 -1.244 1.00 0.00 O ATOM 95 CB TRP A 7 -4.792 -4.020 -0.484 1.00 0.00 C ATOM 96 CG TRP A 7 -5.789 -4.482 -1.504 1.00 0.00 C ATOM 97 CD1 TRP A 7 -6.951 -3.856 -1.854 1.00 0.00 C ATOM 98 CD2 TRP A 7 -5.717 -5.670 -2.302 1.00 0.00 C ATOM 99 NE1 TRP A 7 -7.605 -4.580 -2.822 1.00 0.00 N ATOM 100 CE2 TRP A 7 -6.867 -5.697 -3.114 1.00 0.00 C ATOM 101 CE3 TRP A 7 -4.791 -6.712 -2.410 1.00 0.00 C ATOM 102 CZ2 TRP A 7 -7.115 -6.725 -4.019 1.00 0.00 C ATOM 103 CZ3 TRP A 7 -5.038 -7.732 -3.309 1.00 0.00 C ATOM 104 CH2 TRP A 7 -6.192 -7.732 -4.104 1.00 0.00 C ATOM 0 H TRP A 7 -2.087 -3.479 0.599 1.00 0.00 H new ATOM 0 HA TRP A 7 -3.233 -4.873 -1.698 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.880 -4.643 0.406 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -5.036 -3.001 -0.185 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -7.305 -2.927 -1.432 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -8.494 -4.327 -3.253 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -3.899 -6.720 -1.802 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -8.004 -6.728 -4.632 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -4.330 -8.542 -3.400 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -6.356 -8.543 -4.798 1.00 0.00 H new ATOM 115 N ILE A 8 -3.700 -2.473 -2.776 1.00 0.00 N ATOM 116 CA ILE A 8 -3.468 -1.254 -3.551 1.00 0.00 C ATOM 117 C ILE A 8 -3.428 -0.020 -2.658 1.00 0.00 C ATOM 118 O ILE A 8 -3.995 -0.011 -1.567 1.00 0.00 O ATOM 119 CB ILE A 8 -4.546 -1.047 -4.634 1.00 0.00 C ATOM 120 CG1 ILE A 8 -4.847 -2.362 -5.357 1.00 0.00 C ATOM 121 CG2 ILE A 8 -4.098 0.017 -5.626 1.00 0.00 C ATOM 122 CD1 ILE A 8 -6.123 -3.027 -4.892 1.00 0.00 C ATOM 0 H ILE A 8 -4.435 -3.074 -3.148 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.499 -1.383 -4.033 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.462 -0.709 -4.149 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.915 -2.171 -6.428 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -4.014 -3.049 -5.208 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.868 0.154 -6.385 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.935 0.958 -5.101 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.170 -0.298 -6.103 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.274 -3.953 -5.447 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.050 -3.249 -3.827 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.966 -2.359 -5.066 1.00 0.00 H new ATOM 134 N GLU A 9 -2.749 1.018 -3.133 1.00 0.00 N ATOM 135 CA GLU A 9 -2.616 2.266 -2.390 1.00 0.00 C ATOM 136 C GLU A 9 -3.583 3.320 -2.910 1.00 0.00 C ATOM 137 O GLU A 9 -4.322 3.088 -3.867 1.00 0.00 O ATOM 138 CB GLU A 9 -1.178 2.785 -2.493 1.00 0.00 C ATOM 139 CG GLU A 9 -0.589 3.227 -1.164 1.00 0.00 C ATOM 140 CD GLU A 9 0.719 3.980 -1.329 1.00 0.00 C ATOM 141 OE1 GLU A 9 0.808 5.165 -1.009 1.00 0.00 O ATOM 0 H GLU A 9 -2.278 1.019 -4.038 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.857 2.066 -1.346 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.549 2.002 -2.916 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.153 3.624 -3.188 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.307 3.862 -0.645 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.424 2.352 -0.535 1.00 0.00 H new ATOM 148 N ARG A 10 -3.569 4.481 -2.269 1.00 0.00 N ATOM 149 CA ARG A 10 -4.440 5.584 -2.656 1.00 0.00 C ATOM 150 C ARG A 10 -3.772 6.475 -3.705 1.00 0.00 C ATOM 151 O ARG A 10 -4.370 6.781 -4.737 1.00 0.00 O ATOM 152 CB ARG A 10 -4.817 6.416 -1.428 1.00 0.00 C ATOM 153 CG ARG A 10 -6.271 6.858 -1.414 1.00 0.00 C ATOM 154 CD ARG A 10 -7.195 5.724 -1.003 1.00 0.00 C ATOM 155 NE ARG A 10 -8.573 5.961 -1.428 1.00 0.00 N ATOM 156 CZ ARG A 10 -9.625 5.320 -0.923 1.00 0.00 C ATOM 157 NH1 ARG A 10 -9.463 4.402 0.023 1.00 0.00 N ATOM 158 NH2 ARG A 10 -10.844 5.598 -1.365 1.00 0.00 N ATOM 0 H ARG A 10 -2.961 4.684 -1.475 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.344 5.160 -3.094 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.615 5.834 -0.529 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.178 7.298 -1.387 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -6.391 7.694 -0.725 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -6.552 7.217 -2.404 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -6.837 4.790 -1.436 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -7.165 5.606 0.080 1.00 0.00 H new ATOM 0 HE ARG A 10 -8.739 6.658 -2.154 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -8.528 4.184 0.367 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -10.274 3.915 0.405 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -10.975 6.302 -2.091 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -11.651 5.108 -0.979 1.00 0.00 H new ATOM 172 N PRO A 11 -2.520 6.909 -3.459 1.00 0.00 N ATOM 173 CA PRO A 11 -1.790 7.767 -4.389 1.00 0.00 C ATOM 174 C PRO A 11 -1.117 6.978 -5.507 1.00 0.00 C ATOM 175 O PRO A 11 -1.103 7.406 -6.661 1.00 0.00 O ATOM 176 CB PRO A 11 -0.747 8.426 -3.494 1.00 0.00 C ATOM 177 CG PRO A 11 -0.457 7.409 -2.443 1.00 0.00 C ATOM 178 CD PRO A 11 -1.721 6.603 -2.257 1.00 0.00 C ATOM 0 HA PRO A 11 -2.445 8.471 -4.903 1.00 0.00 H new ATOM 0 HB2 PRO A 11 0.151 8.683 -4.055 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.126 9.350 -3.058 1.00 0.00 H new ATOM 0 HG2 PRO A 11 0.371 6.767 -2.744 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -0.164 7.890 -1.510 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.507 5.537 -2.181 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.246 6.889 -1.345 1.00 0.00 H new ATOM 186 N SER A 12 -0.562 5.826 -5.156 1.00 0.00 N ATOM 187 CA SER A 12 0.115 4.973 -6.128 1.00 0.00 C ATOM 188 C SER A 12 0.609 3.683 -5.476 1.00 0.00 C ATOM 189 O SER A 12 0.798 3.623 -4.261 1.00 0.00 O ATOM 190 CB SER A 12 1.292 5.719 -6.761 1.00 0.00 C ATOM 191 OG SER A 12 2.430 5.687 -5.917 1.00 0.00 O ATOM 0 H SER A 12 -0.566 5.459 -4.204 1.00 0.00 H new ATOM 0 HA SER A 12 -0.604 4.713 -6.905 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.536 5.269 -7.723 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.009 6.753 -6.955 1.00 0.00 H new ATOM 0 HG SER A 12 3.168 6.169 -6.345 1.00 0.00 H new ATOM 197 N GLY A 13 0.817 2.656 -6.294 1.00 0.00 N ATOM 198 CA GLY A 13 1.289 1.381 -5.782 1.00 0.00 C ATOM 199 C GLY A 13 0.341 0.777 -4.765 1.00 0.00 C ATOM 200 O GLY A 13 -0.871 0.970 -4.846 1.00 0.00 O ATOM 0 H GLY A 13 0.667 2.683 -7.303 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.418 0.686 -6.611 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.269 1.517 -5.324 1.00 0.00 H new ATOM 204 N TRP A 14 0.897 0.039 -3.806 1.00 0.00 N ATOM 205 CA TRP A 14 0.104 -0.603 -2.759 1.00 0.00 C ATOM 206 C TRP A 14 0.452 -0.019 -1.389 1.00 0.00 C ATOM 207 O TRP A 14 1.372 0.789 -1.271 1.00 0.00 O ATOM 208 CB TRP A 14 0.359 -2.114 -2.752 1.00 0.00 C ATOM 209 CG TRP A 14 -0.259 -2.854 -3.904 1.00 0.00 C ATOM 210 CD1 TRP A 14 -0.669 -2.334 -5.100 1.00 0.00 C ATOM 211 CD2 TRP A 14 -0.533 -4.259 -3.965 1.00 0.00 C ATOM 212 NE1 TRP A 14 -1.179 -3.330 -5.897 1.00 0.00 N ATOM 213 CE2 TRP A 14 -1.107 -4.521 -5.223 1.00 0.00 C ATOM 214 CE3 TRP A 14 -0.346 -5.320 -3.076 1.00 0.00 C ATOM 215 CZ2 TRP A 14 -1.495 -5.800 -5.613 1.00 0.00 C ATOM 216 CZ3 TRP A 14 -0.732 -6.591 -3.464 1.00 0.00 C ATOM 217 CH2 TRP A 14 -1.301 -6.820 -4.724 1.00 0.00 C ATOM 0 H TRP A 14 1.900 -0.130 -3.732 1.00 0.00 H new ATOM 0 HA TRP A 14 -0.950 -0.417 -2.966 1.00 0.00 H new ATOM 0 HB2 TRP A 14 1.435 -2.288 -2.759 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -0.025 -2.530 -1.821 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.602 -1.292 -5.378 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -1.551 -3.203 -6.838 1.00 0.00 H new ATOM 0 HE3 TRP A 14 0.092 -5.151 -2.103 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -1.934 -5.980 -6.583 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.593 -7.419 -2.785 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -1.592 -7.823 -4.998 1.00 0.00 H new ATOM 228 N TYR A 15 -0.272 -0.441 -0.352 1.00 0.00 N ATOM 229 CA TYR A 15 -0.010 0.040 1.004 1.00 0.00 C ATOM 230 C TYR A 15 0.299 -1.123 1.937 1.00 0.00 C ATOM 231 O TYR A 15 0.069 -2.282 1.596 1.00 0.00 O ATOM 232 CB TYR A 15 -1.196 0.851 1.548 1.00 0.00 C ATOM 233 CG TYR A 15 -2.464 0.049 1.771 1.00 0.00 C ATOM 234 CD1 TYR A 15 -2.521 -0.965 2.721 1.00 0.00 C ATOM 235 CD2 TYR A 15 -3.608 0.319 1.033 1.00 0.00 C ATOM 236 CE1 TYR A 15 -3.683 -1.687 2.923 1.00 0.00 C ATOM 237 CE2 TYR A 15 -4.772 -0.399 1.230 1.00 0.00 C ATOM 238 CZ TYR A 15 -4.804 -1.402 2.176 1.00 0.00 C ATOM 239 OH TYR A 15 -5.962 -2.118 2.375 1.00 0.00 O ATOM 0 H TYR A 15 -1.039 -1.110 -0.424 1.00 0.00 H new ATOM 0 HA TYR A 15 0.859 0.696 0.958 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.902 1.310 2.492 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -1.413 1.662 0.853 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -1.645 -1.192 3.310 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -3.588 1.104 0.292 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -3.711 -2.472 3.664 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -5.653 -0.176 0.646 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.658 -1.790 1.768 1.00 0.00 H new ATOM 249 N PHE A 16 0.820 -0.809 3.118 1.00 0.00 N ATOM 250 CA PHE A 16 1.157 -1.832 4.102 1.00 0.00 C ATOM 251 C PHE A 16 -0.020 -2.094 5.041 1.00 0.00 C ATOM 252 O PHE A 16 -0.800 -1.190 5.339 1.00 0.00 O ATOM 253 CB PHE A 16 2.385 -1.406 4.909 1.00 0.00 C ATOM 254 CG PHE A 16 3.656 -2.076 4.468 1.00 0.00 C ATOM 255 CD1 PHE A 16 4.097 -1.959 3.159 1.00 0.00 C ATOM 256 CD2 PHE A 16 4.407 -2.821 5.361 1.00 0.00 C ATOM 257 CE1 PHE A 16 5.266 -2.574 2.752 1.00 0.00 C ATOM 258 CE2 PHE A 16 5.577 -3.438 4.959 1.00 0.00 C ATOM 259 CZ PHE A 16 6.006 -3.314 3.652 1.00 0.00 C ATOM 0 H PHE A 16 1.018 0.146 3.418 1.00 0.00 H new ATOM 0 HA PHE A 16 1.384 -2.755 3.568 1.00 0.00 H new ATOM 0 HB2 PHE A 16 2.506 -0.326 4.828 1.00 0.00 H new ATOM 0 HB3 PHE A 16 2.213 -1.629 5.962 1.00 0.00 H new ATOM 0 HD1 PHE A 16 3.522 -1.382 2.450 1.00 0.00 H new ATOM 0 HD2 PHE A 16 4.075 -2.921 6.384 1.00 0.00 H new ATOM 0 HE1 PHE A 16 5.600 -2.476 1.730 1.00 0.00 H new ATOM 0 HE2 PHE A 16 6.154 -4.016 5.666 1.00 0.00 H new ATOM 0 HZ PHE A 16 6.919 -3.795 3.335 1.00 0.00 H new ATOM 269 N PRO A 17 -0.161 -3.342 5.522 1.00 0.00 N ATOM 270 CA PRO A 17 -1.247 -3.719 6.431 1.00 0.00 C ATOM 271 C PRO A 17 -1.054 -3.156 7.836 1.00 0.00 C ATOM 272 O PRO A 17 -0.756 -3.893 8.776 1.00 0.00 O ATOM 273 CB PRO A 17 -1.178 -5.246 6.450 1.00 0.00 C ATOM 274 CG PRO A 17 0.248 -5.560 6.152 1.00 0.00 C ATOM 275 CD PRO A 17 0.729 -4.482 5.220 1.00 0.00 C ATOM 0 HA PRO A 17 -2.209 -3.326 6.101 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.478 -5.645 7.419 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -1.844 -5.683 5.706 1.00 0.00 H new ATOM 0 HG2 PRO A 17 0.842 -5.578 7.066 1.00 0.00 H new ATOM 0 HG3 PRO A 17 0.342 -6.543 5.691 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.775 -4.233 5.400 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.649 -4.788 4.177 1.00 0.00 H new ATOM 283 N ILE A 18 -1.225 -1.846 7.970 1.00 0.00 N ATOM 284 CA ILE A 18 -1.068 -1.182 9.259 1.00 0.00 C ATOM 285 C ILE A 18 -2.060 -0.034 9.408 1.00 0.00 C ATOM 286 CB ILE A 18 0.364 -0.639 9.439 1.00 0.00 C ATOM 287 CG1 ILE A 18 1.388 -1.739 9.155 1.00 0.00 C ATOM 288 CG2 ILE A 18 0.548 -0.083 10.843 1.00 0.00 C ATOM 289 CD1 ILE A 18 2.824 -1.276 9.281 1.00 0.00 C ATOM 0 H ILE A 18 -1.472 -1.222 7.202 1.00 0.00 H new ATOM 0 HA ILE A 18 -1.264 -1.929 10.028 1.00 0.00 H new ATOM 0 HB ILE A 18 0.523 0.171 8.727 1.00 0.00 H new ATOM 0 HG12 ILE A 18 1.220 -2.567 9.844 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.226 -2.124 8.148 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.564 0.296 10.954 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -0.162 0.727 11.009 1.00 0.00 H new ATOM 0 HG23 ILE A 18 0.374 -0.873 11.573 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.495 -2.108 9.066 1.00 0.00 H new ATOM 0 HD12 ILE A 18 3.009 -0.468 8.573 1.00 0.00 H new ATOM 0 HD13 ILE A 18 3.003 -0.918 10.295 1.00 0.00 H new TER 301 ILE A 18