USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, 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 NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 9 GLU CD :(NH2R) USER MOD Single : A 1 GLY N :NH3+ -91:sc= -0.968 (180deg=-1.71) USER MOD Single : A 12 SER OG : rot 180:sc= -0.125 USER MOD Single : A 15 TYR OH : rot 180:sc= -0.286 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.704 3.247 -1.900 1.00 0.00 N ATOM 2 CA GLY A 1 3.041 3.791 -2.035 1.00 0.00 C ATOM 3 C GLY A 1 4.004 2.819 -2.690 1.00 0.00 C ATOM 4 O GLY A 1 4.672 3.159 -3.665 1.00 0.00 O ATOM 0 H2 GLY A 1 1.143 3.491 -2.741 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.999 4.707 -2.624 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.420 4.063 -1.050 1.00 0.00 H new ATOM 8 N LEU A 2 4.074 1.605 -2.152 1.00 0.00 N ATOM 9 CA LEU A 2 4.960 0.578 -2.691 1.00 0.00 C ATOM 10 C LEU A 2 4.177 -0.693 -3.015 1.00 0.00 C ATOM 11 O LEU A 2 3.411 -1.180 -2.186 1.00 0.00 O ATOM 12 CB LEU A 2 6.079 0.261 -1.695 1.00 0.00 C ATOM 13 CG LEU A 2 6.594 1.456 -0.888 1.00 0.00 C ATOM 14 CD1 LEU A 2 6.028 1.432 0.524 1.00 0.00 C ATOM 15 CD2 LEU A 2 8.115 1.463 -0.854 1.00 0.00 C ATOM 0 H LEU A 2 3.528 1.308 -1.343 1.00 0.00 H new ATOM 0 HA LEU A 2 5.403 0.960 -3.611 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.720 -0.498 -1.000 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.916 -0.176 -2.240 1.00 0.00 H new ATOM 0 HG LEU A 2 6.258 2.370 -1.377 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.405 2.289 1.082 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.940 1.478 0.481 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.333 0.512 1.023 1.00 0.00 H new ATOM 0 HD21 LEU A 2 8.462 2.320 -0.276 1.00 0.00 H new ATOM 0 HD22 LEU A 2 8.473 0.544 -0.391 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.501 1.531 -1.871 1.00 0.00 H new ATOM 27 N PRO A 3 4.356 -1.249 -4.230 1.00 0.00 N ATOM 28 CA PRO A 3 3.658 -2.466 -4.657 1.00 0.00 C ATOM 29 C PRO A 3 3.594 -3.526 -3.564 1.00 0.00 C ATOM 30 O PRO A 3 2.640 -4.299 -3.491 1.00 0.00 O ATOM 31 CB PRO A 3 4.506 -2.952 -5.828 1.00 0.00 C ATOM 32 CG PRO A 3 5.071 -1.707 -6.423 1.00 0.00 C ATOM 33 CD PRO A 3 5.253 -0.734 -5.286 1.00 0.00 C ATOM 0 HA PRO A 3 2.616 -2.272 -4.910 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.295 -3.626 -5.494 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.904 -3.501 -6.553 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.022 -1.910 -6.916 1.00 0.00 H new ATOM 0 HG3 PRO A 3 4.400 -1.299 -7.179 1.00 0.00 H new ATOM 0 HD2 PRO A 3 6.289 -0.702 -4.949 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.982 0.280 -5.581 1.00 0.00 H new ATOM 41 N ILE A 4 4.612 -3.551 -2.714 1.00 0.00 N ATOM 42 CA ILE A 4 4.664 -4.514 -1.623 1.00 0.00 C ATOM 43 C ILE A 4 3.859 -4.022 -0.426 1.00 0.00 C ATOM 44 O ILE A 4 3.743 -2.818 -0.198 1.00 0.00 O ATOM 45 CB ILE A 4 6.115 -4.788 -1.181 1.00 0.00 C ATOM 46 CG1 ILE A 4 6.772 -3.502 -0.676 1.00 0.00 C ATOM 47 CG2 ILE A 4 6.915 -5.380 -2.332 1.00 0.00 C ATOM 48 CD1 ILE A 4 7.694 -3.721 0.502 1.00 0.00 C ATOM 0 H ILE A 4 5.410 -2.918 -2.759 1.00 0.00 H new ATOM 0 HA ILE A 4 4.230 -5.442 -1.995 1.00 0.00 H new ATOM 0 HB ILE A 4 6.099 -5.509 -0.364 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.337 -3.047 -1.490 1.00 0.00 H new ATOM 0 HG13 ILE A 4 5.994 -2.793 -0.392 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.938 -5.568 -2.005 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.457 -6.317 -2.649 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.924 -4.679 -3.167 1.00 0.00 H new ATOM 0 HD11 ILE A 4 8.125 -2.768 0.808 1.00 0.00 H new ATOM 0 HD12 ILE A 4 7.130 -4.147 1.331 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.493 -4.406 0.217 1.00 0.00 H new ATOM 60 N GLY A 5 3.304 -4.959 0.335 1.00 0.00 N ATOM 61 CA GLY A 5 2.518 -4.594 1.498 1.00 0.00 C ATOM 62 C GLY A 5 1.306 -5.486 1.685 1.00 0.00 C ATOM 63 O GLY A 5 1.440 -6.664 2.015 1.00 0.00 O ATOM 0 H GLY A 5 3.384 -5.962 0.168 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.145 -4.648 2.388 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.191 -3.559 1.401 1.00 0.00 H new ATOM 67 N TRP A 6 0.118 -4.922 1.484 1.00 0.00 N ATOM 68 CA TRP A 6 -1.122 -5.674 1.641 1.00 0.00 C ATOM 69 C TRP A 6 -2.072 -5.439 0.468 1.00 0.00 C ATOM 70 O TRP A 6 -2.460 -6.383 -0.221 1.00 0.00 O ATOM 71 CB TRP A 6 -1.807 -5.285 2.955 1.00 0.00 C ATOM 72 CG TRP A 6 -3.134 -5.952 3.159 1.00 0.00 C ATOM 73 CD1 TRP A 6 -4.367 -5.389 2.999 1.00 0.00 C ATOM 74 CD2 TRP A 6 -3.361 -7.308 3.561 1.00 0.00 C ATOM 75 NE1 TRP A 6 -5.347 -6.311 3.277 1.00 0.00 N ATOM 76 CE2 TRP A 6 -4.754 -7.497 3.626 1.00 0.00 C ATOM 77 CE3 TRP A 6 -2.521 -8.381 3.873 1.00 0.00 C ATOM 78 CZ2 TRP A 6 -5.324 -8.714 3.988 1.00 0.00 C ATOM 79 CZ3 TRP A 6 -3.089 -9.589 4.233 1.00 0.00 C ATOM 80 CH2 TRP A 6 -4.479 -9.746 4.287 1.00 0.00 C ATOM 0 H TRP A 6 -0.011 -3.947 1.212 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.871 -6.734 1.661 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.150 -5.539 3.787 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -1.946 -4.204 2.977 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -4.546 -4.367 2.698 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.352 -6.141 3.231 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.448 -8.268 3.834 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -6.396 -8.839 4.031 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -2.450 -10.425 4.476 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -4.892 -10.703 4.571 1.00 0.00 H new ATOM 91 N TRP A 7 -2.456 -4.183 0.250 1.00 0.00 N ATOM 92 CA TRP A 7 -3.373 -3.846 -0.835 1.00 0.00 C ATOM 93 C TRP A 7 -2.908 -2.612 -1.595 1.00 0.00 C ATOM 94 O TRP A 7 -1.884 -2.015 -1.269 1.00 0.00 O ATOM 95 CB TRP A 7 -4.783 -3.620 -0.285 1.00 0.00 C ATOM 96 CG TRP A 7 -5.841 -4.367 -1.039 1.00 0.00 C ATOM 97 CD1 TRP A 7 -6.784 -3.835 -1.871 1.00 0.00 C ATOM 98 CD2 TRP A 7 -6.065 -5.780 -1.030 1.00 0.00 C ATOM 99 NE1 TRP A 7 -7.579 -4.834 -2.380 1.00 0.00 N ATOM 100 CE2 TRP A 7 -7.158 -6.036 -1.878 1.00 0.00 C ATOM 101 CE3 TRP A 7 -5.445 -6.857 -0.387 1.00 0.00 C ATOM 102 CZ2 TRP A 7 -7.645 -7.322 -2.099 1.00 0.00 C ATOM 103 CZ3 TRP A 7 -5.929 -8.133 -0.607 1.00 0.00 C ATOM 104 CH2 TRP A 7 -7.018 -8.356 -1.457 1.00 0.00 C ATOM 0 H TRP A 7 -2.148 -3.386 0.807 1.00 0.00 H new ATOM 0 HA TRP A 7 -3.387 -4.685 -1.531 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.810 -3.923 0.762 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -5.010 -2.554 -0.314 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -6.890 -2.784 -2.096 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -8.356 -4.701 -3.027 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.603 -6.694 0.270 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -8.486 -7.497 -2.753 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -5.459 -8.972 -0.115 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -7.371 -9.365 -1.610 1.00 0.00 H new ATOM 115 N ILE A 8 -3.672 -2.241 -2.615 1.00 0.00 N ATOM 116 CA ILE A 8 -3.346 -1.079 -3.434 1.00 0.00 C ATOM 117 C ILE A 8 -3.437 0.210 -2.628 1.00 0.00 C ATOM 118 O ILE A 8 -4.175 0.294 -1.648 1.00 0.00 O ATOM 119 CB ILE A 8 -4.267 -0.960 -4.664 1.00 0.00 C ATOM 120 CG1 ILE A 8 -4.505 -2.333 -5.301 1.00 0.00 C ATOM 121 CG2 ILE A 8 -3.665 0.004 -5.677 1.00 0.00 C ATOM 122 CD1 ILE A 8 -5.303 -2.277 -6.586 1.00 0.00 C ATOM 0 H ILE A 8 -4.523 -2.728 -2.895 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.321 -1.227 -3.775 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.231 -0.569 -4.338 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.542 -2.802 -5.502 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.027 -2.970 -4.587 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.324 0.081 -6.542 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.550 0.987 -5.220 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.690 -0.365 -5.995 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.431 -3.286 -6.979 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.281 -1.837 -6.388 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.772 -1.668 -7.318 1.00 0.00 H new ATOM 134 N GLU A 9 -2.678 1.211 -3.056 1.00 0.00 N ATOM 135 CA GLU A 9 -2.655 2.507 -2.389 1.00 0.00 C ATOM 136 C GLU A 9 -3.647 3.469 -3.026 1.00 0.00 C ATOM 137 O GLU A 9 -4.347 3.122 -3.978 1.00 0.00 O ATOM 138 CB GLU A 9 -1.242 3.100 -2.442 1.00 0.00 C ATOM 139 CG GLU A 9 -0.573 3.209 -1.082 1.00 0.00 C ATOM 140 CD GLU A 9 0.792 3.865 -1.155 1.00 0.00 C ATOM 141 OE1 GLU A 9 1.022 4.913 -0.549 1.00 0.00 O ATOM 0 H GLU A 9 -2.065 1.149 -3.869 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.945 2.359 -1.349 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.623 2.483 -3.093 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.290 4.091 -2.894 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.213 3.783 -0.411 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.471 2.213 -0.650 1.00 0.00 H new ATOM 148 N ARG A 10 -3.702 4.679 -2.488 1.00 0.00 N ATOM 149 CA ARG A 10 -4.609 5.704 -2.991 1.00 0.00 C ATOM 150 C ARG A 10 -3.950 6.532 -4.096 1.00 0.00 C ATOM 151 O ARG A 10 -4.512 6.684 -5.181 1.00 0.00 O ATOM 152 CB ARG A 10 -5.060 6.620 -1.851 1.00 0.00 C ATOM 153 CG ARG A 10 -6.542 6.955 -1.889 1.00 0.00 C ATOM 154 CD ARG A 10 -7.073 7.296 -0.506 1.00 0.00 C ATOM 155 NE ARG A 10 -8.375 7.956 -0.566 1.00 0.00 N ATOM 156 CZ ARG A 10 -8.898 8.657 0.439 1.00 0.00 C ATOM 157 NH1 ARG A 10 -8.232 8.795 1.579 1.00 0.00 N ATOM 158 NH2 ARG A 10 -10.091 9.222 0.304 1.00 0.00 N ATOM 0 H ARG A 10 -3.127 4.977 -1.700 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.480 5.202 -3.413 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.828 6.142 -0.899 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.486 7.546 -1.891 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -6.708 7.797 -2.561 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -7.097 6.109 -2.294 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -7.156 6.384 0.085 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -6.361 7.944 0.006 1.00 0.00 H new ATOM 0 HE ARG A 10 -8.915 7.875 -1.428 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -7.315 8.363 1.689 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.638 9.333 2.345 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -10.608 9.120 -0.569 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -10.491 9.759 1.074 1.00 0.00 H new ATOM 172 N PRO A 11 -2.747 7.082 -3.843 1.00 0.00 N ATOM 173 CA PRO A 11 -2.034 7.892 -4.830 1.00 0.00 C ATOM 174 C PRO A 11 -1.350 7.044 -5.894 1.00 0.00 C ATOM 175 O PRO A 11 -1.372 7.380 -7.079 1.00 0.00 O ATOM 176 CB PRO A 11 -1.001 8.639 -3.986 1.00 0.00 C ATOM 177 CG PRO A 11 -0.720 7.730 -2.840 1.00 0.00 C ATOM 178 CD PRO A 11 -1.991 6.961 -2.579 1.00 0.00 C ATOM 0 HA PRO A 11 -2.705 8.547 -5.386 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -0.097 8.846 -4.558 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.388 9.599 -3.644 1.00 0.00 H new ATOM 0 HG2 PRO A 11 0.101 7.053 -3.075 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -0.423 8.298 -1.959 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.784 5.919 -2.336 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.546 7.380 -1.740 1.00 0.00 H new ATOM 186 N SER A 12 -0.745 5.944 -5.465 1.00 0.00 N ATOM 187 CA SER A 12 -0.053 5.040 -6.382 1.00 0.00 C ATOM 188 C SER A 12 0.643 3.915 -5.623 1.00 0.00 C ATOM 189 O SER A 12 1.136 4.114 -4.512 1.00 0.00 O ATOM 190 CB SER A 12 0.970 5.808 -7.222 1.00 0.00 C ATOM 191 OG SER A 12 1.497 6.910 -6.502 1.00 0.00 O ATOM 0 H SER A 12 -0.718 5.654 -4.488 1.00 0.00 H new ATOM 0 HA SER A 12 -0.800 4.601 -7.043 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.780 5.140 -7.515 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.500 6.161 -8.140 1.00 0.00 H new ATOM 0 HG SER A 12 2.149 7.383 -7.060 1.00 0.00 H new ATOM 197 N GLY A 13 0.683 2.733 -6.231 1.00 0.00 N ATOM 198 CA GLY A 13 1.324 1.594 -5.602 1.00 0.00 C ATOM 199 C GLY A 13 0.414 0.868 -4.632 1.00 0.00 C ATOM 200 O GLY A 13 -0.807 0.886 -4.785 1.00 0.00 O ATOM 0 H GLY A 13 0.282 2.544 -7.150 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.655 0.898 -6.373 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.216 1.931 -5.073 1.00 0.00 H new ATOM 204 N TRP A 14 1.013 0.228 -3.633 1.00 0.00 N ATOM 205 CA TRP A 14 0.261 -0.512 -2.623 1.00 0.00 C ATOM 206 C TRP A 14 0.596 0.005 -1.224 1.00 0.00 C ATOM 207 O TRP A 14 1.491 0.833 -1.063 1.00 0.00 O ATOM 208 CB TRP A 14 0.586 -2.008 -2.711 1.00 0.00 C ATOM 209 CG TRP A 14 -0.192 -2.747 -3.758 1.00 0.00 C ATOM 210 CD1 TRP A 14 -0.574 -2.286 -4.988 1.00 0.00 C ATOM 211 CD2 TRP A 14 -0.675 -4.091 -3.668 1.00 0.00 C ATOM 212 NE1 TRP A 14 -1.270 -3.260 -5.661 1.00 0.00 N ATOM 213 CE2 TRP A 14 -1.344 -4.379 -4.873 1.00 0.00 C ATOM 214 CE3 TRP A 14 -0.606 -5.079 -2.684 1.00 0.00 C ATOM 215 CZ2 TRP A 14 -1.941 -5.613 -5.117 1.00 0.00 C ATOM 216 CZ3 TRP A 14 -1.198 -6.305 -2.927 1.00 0.00 C ATOM 217 CH2 TRP A 14 -1.858 -6.563 -4.135 1.00 0.00 C ATOM 0 H TRP A 14 2.024 0.207 -3.500 1.00 0.00 H new ATOM 0 HA TRP A 14 -0.803 -0.365 -2.810 1.00 0.00 H new ATOM 0 HB2 TRP A 14 1.650 -2.125 -2.915 1.00 0.00 H new ATOM 0 HB3 TRP A 14 0.395 -2.467 -1.741 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.360 -1.300 -5.373 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -1.667 -3.166 -6.596 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.099 -4.889 -1.749 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -2.451 -5.813 -6.048 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -1.151 -7.076 -2.173 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -2.310 -7.531 -4.295 1.00 0.00 H new ATOM 228 N TYR A 15 -0.116 -0.489 -0.214 1.00 0.00 N ATOM 229 CA TYR A 15 0.127 -0.068 1.164 1.00 0.00 C ATOM 230 C TYR A 15 0.382 -1.275 2.059 1.00 0.00 C ATOM 231 O TYR A 15 0.097 -2.408 1.680 1.00 0.00 O ATOM 232 CB TYR A 15 -1.057 0.743 1.700 1.00 0.00 C ATOM 233 CG TYR A 15 -2.351 -0.037 1.790 1.00 0.00 C ATOM 234 CD1 TYR A 15 -2.506 -1.066 2.710 1.00 0.00 C ATOM 235 CD2 TYR A 15 -3.418 0.261 0.955 1.00 0.00 C ATOM 236 CE1 TYR A 15 -3.689 -1.777 2.792 1.00 0.00 C ATOM 237 CE2 TYR A 15 -4.605 -0.445 1.032 1.00 0.00 C ATOM 238 CZ TYR A 15 -4.735 -1.463 1.952 1.00 0.00 C ATOM 239 OH TYR A 15 -5.914 -2.169 2.033 1.00 0.00 O ATOM 0 H TYR A 15 -0.861 -1.177 -0.322 1.00 0.00 H new ATOM 0 HA TYR A 15 1.014 0.565 1.171 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.805 1.123 2.690 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -1.211 1.609 1.056 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -1.690 -1.315 3.372 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -3.320 1.058 0.233 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -3.793 -2.575 3.512 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -5.426 -0.200 0.374 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.549 -1.822 1.373 1.00 0.00 H new ATOM 249 N PHE A 16 0.920 -1.023 3.248 1.00 0.00 N ATOM 250 CA PHE A 16 1.211 -2.095 4.194 1.00 0.00 C ATOM 251 C PHE A 16 0.015 -2.353 5.108 1.00 0.00 C ATOM 252 O PHE A 16 -0.776 -1.451 5.379 1.00 0.00 O ATOM 253 CB PHE A 16 2.438 -1.739 5.037 1.00 0.00 C ATOM 254 CG PHE A 16 3.737 -2.187 4.430 1.00 0.00 C ATOM 255 CD1 PHE A 16 4.417 -3.280 4.942 1.00 0.00 C ATOM 256 CD2 PHE A 16 4.279 -1.511 3.348 1.00 0.00 C ATOM 257 CE1 PHE A 16 5.613 -3.692 4.388 1.00 0.00 C ATOM 258 CE2 PHE A 16 5.476 -1.918 2.788 1.00 0.00 C ATOM 259 CZ PHE A 16 6.144 -3.010 3.310 1.00 0.00 C ATOM 0 H PHE A 16 1.163 -0.089 3.579 1.00 0.00 H new ATOM 0 HA PHE A 16 1.417 -3.002 3.625 1.00 0.00 H new ATOM 0 HB2 PHE A 16 2.468 -0.659 5.182 1.00 0.00 H new ATOM 0 HB3 PHE A 16 2.333 -2.190 6.024 1.00 0.00 H new ATOM 0 HD1 PHE A 16 4.007 -3.816 5.785 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.761 -0.657 2.938 1.00 0.00 H new ATOM 0 HE1 PHE A 16 6.133 -4.546 4.797 1.00 0.00 H new ATOM 0 HE2 PHE A 16 5.888 -1.384 1.945 1.00 0.00 H new ATOM 0 HZ PHE A 16 7.080 -3.330 2.876 1.00 0.00 H new ATOM 269 N PRO A 17 -0.134 -3.597 5.597 1.00 0.00 N ATOM 270 CA PRO A 17 -1.239 -3.972 6.481 1.00 0.00 C ATOM 271 C PRO A 17 -1.026 -3.503 7.918 1.00 0.00 C ATOM 272 O PRO A 17 0.098 -3.208 8.326 1.00 0.00 O ATOM 273 CB PRO A 17 -1.231 -5.497 6.414 1.00 0.00 C ATOM 274 CG PRO A 17 0.193 -5.853 6.159 1.00 0.00 C ATOM 275 CD PRO A 17 0.764 -4.737 5.321 1.00 0.00 C ATOM 0 HA PRO A 17 -2.180 -3.516 6.174 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.589 -5.937 7.345 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -1.880 -5.863 5.618 1.00 0.00 H new ATOM 0 HG2 PRO A 17 0.742 -5.956 7.095 1.00 0.00 H new ATOM 0 HG3 PRO A 17 0.268 -6.808 5.639 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.793 -4.513 5.601 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.770 -4.994 4.262 1.00 0.00 H new ATOM 283 N ILE A 18 -2.114 -3.441 8.679 1.00 0.00 N ATOM 284 CA ILE A 18 -2.052 -3.014 10.072 1.00 0.00 C ATOM 285 C ILE A 18 -2.770 -4.014 10.977 1.00 0.00 C ATOM 286 CB ILE A 18 -2.677 -1.615 10.263 1.00 0.00 C ATOM 287 CG1 ILE A 18 -1.902 -0.572 9.453 1.00 0.00 C ATOM 288 CG2 ILE A 18 -2.703 -1.229 11.736 1.00 0.00 C ATOM 289 CD1 ILE A 18 -2.095 -0.700 7.958 1.00 0.00 C ATOM 0 H ILE A 18 -3.050 -3.681 8.354 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.998 -2.967 10.347 1.00 0.00 H new ATOM 0 HB ILE A 18 -3.705 -1.648 9.901 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -2.213 0.424 9.767 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.840 -0.661 9.683 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -3.148 -0.240 11.845 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -3.295 -1.956 12.292 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.685 -1.214 12.126 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.517 0.071 7.449 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.757 -1.683 7.630 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -3.151 -0.580 7.716 1.00 0.00 H new TER 301 ILE A 18