# Supplementary Material (ESI) for PCCP # This journal is © the Owner Societies 2010 data_LaIleDLeu_01 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 5.3304 _cell_length_b 5.4641 _cell_length_c 14.5565 _cell_angle_alpha 109.243 _cell_angle_beta 83.3256 _cell_angle_gamma 111.854 _cell_volume 371.506 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.63954 -0.073168 0.101984 O2 O 0.794446 0.359354 0.0833779 N1 N 1.11144 -0.0902855 0.106137 H1 H 0.969812 -0.282987 0.0728321 H2 H 1.30558 -0.0932397 0.101342 H3 H 1.05277 -0.0357669 0.178066 H4 H 1.25218 0.315307 0.0988582 H5 H 1.35964 -0.00199254 -0.0539203 H6 H 1.38739 0.473343 -0.0420303 H7 H 1.05195 0.341596 -0.0836995 H8 H 1.30568 0.243997 -0.161518 H9 H 0.891886 -0.38408 -0.0762628 H10 H 0.770724 -0.175496 -0.114061 H11 H 0.886205 -0.543664 -0.252243 H12 H 1.22934 -0.383434 -0.215132 H13 H 1.07475 -0.208733 -0.259624 C1 C 0.80904 0.139757 0.0836864 C2 C 1.09761 0.118554 0.0608308 C3 C 1.17085 0.0408852 -0.0490256 C4 C 1.23202 0.288893 -0.0867648 C5 C 0.952361 -0.22198 -0.112023 C6 C 1.04134 -0.345379 -0.215416 O3 O 0.060452 0.79167 0.277109 O4 O -0.0912892 0.377644 0.309992 N2 N -0.417187 0.787317 0.266931 H14 H -0.270398 0.98352 0.288734 H15 H -0.611182 0.791141 0.272755 H16 H -0.374292 0.697718 0.195253 H17 H -0.552084 0.418523 0.306669 H18 H -0.254805 0.980274 0.45247 H19 H -0.610721 0.807941 0.446563 H20 H -0.221007 0.572464 0.49282 H21 H -0.646703 0.209095 0.433684 H22 H -0.641001 0.283671 0.561016 H23 H -0.835703 0.408139 0.510159 H24 H -0.184766 1.02732 0.620042 H25 H -0.540006 0.904178 0.635206 H26 H -0.342058 0.746131 0.666914 C7 C -0.105496 0.591598 0.303517 C8 C -0.38951 0.620607 0.328348 C9 C -0.416199 0.774971 0.436473 C10 C -0.398707 0.634043 0.510717 C11 C -0.645918 0.368151 0.502993 C12 C -0.364074 0.839952 0.613905 #END data_LaIleDLeu_02 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 5.4611 _cell_length_b 5.2016 _cell_length_c 14.9211 _cell_angle_alpha 89.2258 _cell_angle_beta 109.916 _cell_angle_gamma 69.7811 _cell_volume 369.79 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.26435 0.86494 0.888569 O2 O 0.162503 1.31957 0.911347 N1 N -0.216044 0.881376 0.891628 H1 H -0.0572567 0.687316 0.909796 H2 H -0.39397 0.88044 0.901741 H3 H -0.259337 0.941484 0.819738 H4 H -0.270068 1.28573 0.927047 H5 H 0.0958115 1.15769 1.08884 H6 H 0.409266 0.688868 1.06579 H7 H 0.169862 0.546435 1.07828 H8 H 0.345761 0.68551 1.17473 H9 H -0.416553 1.20196 1.05432 H10 H -0.286321 0.83806 1.07366 H11 H -0.35241 1.03763 1.21866 H12 H -0.0991459 1.18494 1.22803 H13 H 0.000588491 0.820773 1.24438 C1 C 0.138751 1.09275 0.911886 C2 C -0.0990319 1.08303 0.947274 C3 C 0.0106508 1.00196 1.05836 C4 C 0.248216 0.714774 1.09621 C5 C -0.229145 1.01849 1.09404 C6 C -0.165536 1.01459 1.20248 O3 O 0.62935 0.631781 0.724516 O4 O 0.734697 0.176883 0.701444 N2 N 1.12338 0.611037 0.735691 H14 H 0.962325 0.803158 0.719187 H15 H 1.30023 0.619006 0.726511 H16 H 1.16904 0.541095 0.806957 H17 H 1.18002 0.215173 0.6932 H18 H 0.746499 0.735127 0.552572 H19 H 1.09426 0.564945 0.557102 H20 H 0.694934 0.261328 0.519529 H21 H 1.17882 -0.04032 0.562711 H22 H 1.01009 -0.023707 0.437662 H23 H 1.23053 0.165232 0.479043 H24 H 0.460152 0.685413 0.393606 H25 H 0.766431 0.596748 0.36535 H26 H 0.570124 0.380557 0.343017 C7 C 0.75972 0.40391 0.702697 C8 C 1.00851 0.416906 0.674807 C9 C 0.917127 0.531653 0.568067 C10 C 0.822695 0.345214 0.494582 C11 C 1.07675 0.0974891 0.493796 C12 C 0.644566 0.511922 0.393519 #END data_LaIleDLeu_03 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 5.3607 _cell_length_b 5.5846 _cell_length_c 14.3807 _cell_angle_alpha 97.4334 _cell_angle_beta 95.4282 _cell_angle_gamma 64.4892 _cell_volume 384.917 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.379807 0.715199 0.905047 O2 O 0.207202 1.17109 0.927104 N1 N -0.0925936 0.703295 0.908114 H1 H 0.0559242 0.545592 0.941414 H2 H -0.289953 0.716324 0.911778 H3 H -0.036661 0.669091 0.839049 H4 H -0.251492 1.12386 0.914641 H5 H -0.342395 1.0066 1.05987 H6 H -0.349618 1.45151 1.04865 H7 H -0.0020031 1.33461 1.08974 H8 H -0.260877 1.35708 1.16405 H9 H 0.156407 0.620612 1.08357 H10 H 0.261967 0.873338 1.124 H11 H 0.158063 0.663975 1.25314 H12 H -0.191768 0.783595 1.21194 H13 H -0.0511602 1.00979 1.25935 C1 C 0.201818 0.952011 0.92475 C2 C -0.0834421 0.964697 0.949485 C3 C -0.144608 1.02096 1.05563 C4 C -0.191383 1.30779 1.09215 C5 C 0.0832645 0.825221 1.11837 C6 C -0.00616052 0.82122 1.21604 O3 O 0.984858 0.514521 0.721004 O4 O 1.15255 0.0688065 0.670228 N2 N 1.45368 0.536069 0.718132 H14 H 1.30375 0.71094 0.694629 H15 H 1.65233 0.519856 0.714694 H16 H 1.40965 0.538024 0.786852 H17 H 1.61131 0.118303 0.680275 H18 H 1.26742 0.523093 0.542945 H19 H 1.6329 0.347244 0.54731 H20 H 1.23959 0.0835253 0.496109 H21 H 1.67159 -0.233761 0.559066 H22 H 1.66987 -0.306272 0.436001 H23 H 1.86968 -0.140097 0.490232 H24 H 1.21036 0.384838 0.375644 H25 H 1.5743 0.222224 0.367044 H26 H 1.37038 0.0456583 0.331085 C7 C 1.15671 0.289511 0.68637 C8 C 1.43171 0.296364 0.660705 C9 C 1.4393 0.331046 0.556673 C10 C 1.42318 0.110593 0.482815 C11 C 1.67425 -0.157597 0.49306 C12 C 1.39242 0.196242 0.383644 #END data_LaIleDLeu_04 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 13.9724 _cell_length_b 5.2141 _cell_length_c 5.4043 _cell_angle_alpha 107.759 _cell_angle_beta 83.6634 _cell_angle_gamma 95.7799 _cell_volume 371.733 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.88147 0.12257 0.370987 O2 O 0.911181 -0.3256 0.227426 N1 N 0.875386 0.119128 -0.11421 H1 H 0.885603 0.310415 0.0149588 H2 H 0.882413 0.117656 -0.307234 H3 H 0.806456 0.0479857 -0.0636023 H4 H 0.938664 -0.257245 -0.21355 H5 H 1.06162 0.228963 0.0974156 H6 H 1.03003 0.306871 -0.328452 H7 H 1.06981 -0.0170542 -0.499819 H8 H 1.15029 0.242805 -0.327248 H9 H 1.09435 -0.276424 0.038112 H10 H 1.13615 -0.285859 -0.280311 H11 H 1.26954 -0.173666 0.0213127 H12 H 1.21659 0.127244 0.205148 H13 H 1.26355 0.0854984 -0.121558 C1 C 0.909199 -0.095559 0.211455 C2 C 0.94579 -0.0615648 -0.0647437 C3 C 1.05222 0.0555452 -0.0774977 C4 C 1.07646 0.151834 -0.321082 C5 C 1.12588 -0.148833 -0.0810772 C6 C 1.22417 -0.0189754 0.0102515 O3 O 0.718931 0.437225 0.958602 O4 O 0.696728 0.890777 1.10215 N2 N 0.73387 0.433906 1.43843 H14 H 0.717547 0.247547 1.30707 H15 H 0.727041 0.429062 1.62976 H16 H 0.804292 0.490451 1.38465 H17 H 0.689184 0.83146 1.5474 H18 H 0.549282 0.352856 1.30573 H19 H 0.554616 0.509884 1.64547 H20 H 0.512776 0.827687 1.28949 H21 H 0.559527 1.10326 1.71024 H22 H 0.434066 1.11916 1.71053 H23 H 0.476778 0.916021 1.87789 H24 H 0.385658 0.440782 1.23131 H25 H 0.360016 0.525886 1.57405 H26 H 0.336522 0.751318 1.40462 C7 C 0.697244 0.660566 1.1201 C8 C 0.67053 0.639366 1.40384 C9 C 0.563928 0.547173 1.45374 C10 C 0.488898 0.745885 1.45211 C11 C 0.490302 0.984417 1.70322 C12 C 0.387137 0.607613 1.41288 #END data_LaIleDLeu_05 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 14.1156 _cell_length_b 5.9303 _cell_length_c 5.1232 _cell_angle_alpha 120.648 _cell_angle_beta 91.151 _cell_angle_gamma 91.5765 _cell_volume 368.528 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.886243 0.656096 0.824601 O2 O 0.918164 0.806687 0.501464 N1 N 0.880881 1.1505 1.27091 H1 H 0.884507 1.00782 1.32964 H2 H 0.891382 1.33912 1.4547 H3 H 0.813979 1.12501 1.17104 H4 H 0.950184 1.2434 0.971351 H5 H 1.05628 0.904067 1.16552 H6 H 1.03201 1.35667 1.62341 H7 H 1.08176 1.4997 1.42356 H8 H 1.15107 1.31329 1.52958 H9 H 1.09891 0.926652 0.675898 H10 H 1.14154 1.24569 0.932443 H11 H 1.2702 0.918989 0.757683 H12 H 1.21423 0.757942 0.926794 H13 H 1.26232 1.08258 1.15543 C1 C 0.915414 0.81725 0.747646 C2 C 0.952775 1.08864 1.02761 C3 C 1.05459 1.07581 1.137 C4 C 1.08087 1.32442 1.44414 C5 C 1.12915 1.05139 0.906151 C6 C 1.22404 0.947874 0.940418 O3 O 0.730213 0.134625 0.79801 O4 O 0.704032 0.278969 0.464949 N2 N 0.744229 0.631367 1.25427 H14 H 0.734938 0.486884 1.30896 H15 H 0.734207 0.817696 1.43575 H16 H 0.812852 0.617179 1.18152 H17 H 0.689615 0.71978 0.934205 H18 H 0.565133 0.403063 1.12381 H19 H 0.563061 0.74761 1.2841 H20 H 0.522084 0.377023 0.608796 H21 H 0.555415 0.826982 0.750818 H22 H 0.432287 0.762709 0.670997 H23 H 0.474822 0.946361 1.0534 H24 H 0.405724 0.243647 0.877019 H25 H 0.373005 0.573752 1.09982 H26 H 0.348816 0.398575 0.703176 C7 C 0.706796 0.292919 0.713816 C8 C 0.677373 0.564338 0.985892 C9 C 0.573717 0.561069 1.07245 C10 C 0.497315 0.524635 0.831029 C11 C 0.489857 0.781099 0.827888 C12 C 0.400901 0.429539 0.880967 #END data_LaIleDLeu_06 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 5.5718 _cell_length_b 5.3011 _cell_length_c 14.2629 _cell_angle_alpha 98.0075 _cell_angle_beta 100.979 _cell_angle_gamma 68.4895 _cell_volume 383.648 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.886732 0.389835 0.100848 O2 O 1.31801 0.22154 0.0815803 N1 N 0.856948 -0.0763602 0.109268 H1 H 0.687129 0.0682429 0.0793157 H2 H 0.844517 -0.268486 0.101644 H3 H 0.885518 -0.0108569 0.180971 H4 H 1.25794 -0.22608 0.10077 H5 H 1.01167 -0.375109 -0.0468396 H6 H 1.47012 -0.400039 -0.0407142 H7 H 1.35796 -0.0760359 -0.0844303 H8 H 1.29381 -0.35252 -0.157645 H9 H 0.649718 0.087217 -0.0688856 H10 H 0.865298 0.198976 -0.111567 H11 H 0.560466 0.0416413 -0.24193 H12 H 0.704829 -0.291073 -0.203006 H13 H 0.889631 -0.147939 -0.252271 C1 C 1.10142 0.211439 0.0834624 C2 C 1.08328 -0.0813736 0.0629589 C3 C 1.05144 -0.184699 -0.0446703 C4 C 1.30799 -0.257201 -0.0847486 C5 C 0.82083 0.0171442 -0.106395 C6 C 0.740378 -0.102544 -0.206411 O3 O 0.461009 0.961761 0.281756 O4 O 0.0342074 1.13208 0.307215 N2 N 0.479639 1.43194 0.271525 H14 H 0.654593 1.28256 0.294615 H15 H 0.492431 1.62381 0.279068 H16 H 0.428711 1.37635 0.200147 H17 H 0.0934537 1.58761 0.30337 H18 H 0.564034 1.33288 0.453395 H19 H 0.391805 1.68629 0.445105 H20 H 0.162593 1.28473 0.491627 H21 H -0.185332 1.67083 0.423949 H22 H -0.184748 1.70936 0.548787 H23 H -0.0549321 1.90649 0.497327 H24 H 0.526433 1.3277 0.620301 H25 H 0.371138 1.6858 0.628353 H26 H 0.22044 1.47654 0.66089 C7 C 0.251455 1.13927 0.304141 C8 C 0.275706 1.42791 0.32835 C9 C 0.369364 1.48564 0.435096 C10 C 0.195937 1.4786 0.506831 C11 C -0.07271 1.70543 0.493002 C12 C 0.336969 1.49254 0.609768 #END data_LaIleDLeu_07 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 5.4838 _cell_length_b 5.2315 _cell_length_c 14.5185 _cell_angle_alpha 82.673 _cell_angle_beta 73.0829 _cell_angle_gamma 68.1948 _cell_volume 369.89 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.452301 0.817589 0.892785 O2 O 0.305011 1.28313 0.913381 N1 N -0.0383922 0.848246 0.894712 H1 H 0.0985528 0.660031 0.909529 H2 H -0.235007 0.848457 0.909928 H3 H 0.0342896 0.886192 0.822059 H4 H -0.156397 1.26509 0.934887 H5 H -0.0806617 1.17669 1.09542 H6 H 0.288202 0.699102 1.0669 H7 H 0.0317047 0.561746 1.07649 H8 H 0.0274567 0.725435 1.17559 H9 H -0.534166 1.20757 1.06089 H10 H -0.423669 0.849336 1.08166 H11 H -0.751236 1.105 1.22747 H12 H -0.520307 1.2623 1.23195 H13 H -0.435151 0.902445 1.25009 C1 C 0.282025 1.05714 0.915181 C2 C -0.0198944 1.06266 0.951742 C3 C -0.105197 1.01331 1.06245 C4 C 0.0718689 0.734373 1.09709 C5 C -0.409299 1.0406 1.09982 C6 C -0.535255 1.07912 1.20847 O3 O 0.069702 0.409525 0.730119 O4 O -0.0587729 0.876761 0.703408 N2 N -0.420514 0.425387 0.742039 H14 H -0.260727 0.239161 0.727894 H15 H -0.599051 0.419616 0.733271 H16 H -0.445922 0.469012 0.812504 H17 H -0.494897 0.83766 0.688816 H18 H -0.0793042 0.360597 0.561687 H19 H -0.424323 0.52021 0.558684 H20 H -0.0394818 0.83816 0.51734 H21 H -0.510465 1.13652 0.555656 H22 H -0.376402 1.16176 0.430172 H23 H -0.589079 0.965084 0.475396 H24 H 0.155354 0.456232 0.398441 H25 H -0.159879 0.564238 0.368729 H26 H 0.0343102 0.781629 0.342116 C7 C -0.0737172 0.646417 0.705997 C8 C -0.326019 0.641052 0.676587 C9 C -0.251382 0.557295 0.57118 C10 C -0.176451 0.768 0.493921 C11 C -0.429017 1.02215 0.488863 C12 C -0.0280048 0.634353 0.395379 #END data_LaIleDLeu_08 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,-z _cell_length_a 5.3643 _cell_length_b 27.6212 _cell_length_c 5.2219 _cell_angle_alpha 90 _cell_angle_beta 107.09 _cell_angle_gamma 90 _cell_volume 739.557 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.606741 0.943296 0.603364 O2 O 0.488734 0.95841 0.15181 N1 N 0.136204 0.945971 0.614948 H1 H 0.262854 0.955495 0.799009 H2 H -0.0577311 0.948624 0.60975 H3 H 0.183611 0.910577 0.58368 H4 H 0.0429744 0.96603 0.208624 H5 H 0.25778 1.04825 0.276229 H6 H 0.54917 1.03262 0.752455 H7 H 0.271775 1.03875 0.867291 H8 H 0.374839 1.0881 0.711837 H9 H -0.220539 1.03555 0.18195 H10 H -0.182216 1.03286 0.527597 H11 H -0.356482 1.11271 0.331512 H12 H -0.0666284 1.12373 0.245478 H13 H -0.0575942 1.11938 0.58598 C1 C 0.462176 0.957642 0.378138 C2 C 0.190371 0.976365 0.394259 C3 C 0.181237 1.03207 0.429714 C4 C 0.355432 1.04873 0.705917 C5 C -0.103336 1.04979 0.37641 C6 C -0.147881 1.10451 0.386197 O3 O 0.82662 0.365147 0.0396468 O4 O 0.704079 0.350238 -0.412397 N2 N 0.35868 0.368611 0.0572249 H14 H 0.485173 0.35879 0.240675 H15 H 0.164755 0.367085 0.0535327 H16 H 0.4095 0.403609 0.022146 H17 H 0.244768 0.346192 -0.341522 H18 H 0.549251 0.27614 0.0910704 H19 H 0.204451 0.277394 -0.0376663 H20 H 0.543285 0.259298 -0.401571 H21 H 0.100283 0.279645 -0.645749 H22 H 0.137983 0.216815 -0.68159 H23 H -0.0302262 0.237718 -0.458339 H24 H 0.65895 0.196956 -0.0338698 H25 H 0.32454 0.181959 -0.101769 H26 H 0.487684 0.1706 -0.344573 C7 C 0.677971 0.351842 -0.185528 C8 C 0.402741 0.336851 -0.162629 C9 C 0.386921 0.283158 -0.0900608 C10 C 0.394184 0.24661 -0.311878 C11 C 0.134523 0.245305 -0.536825 C12 C 0.471058 0.196257 -0.19073 #END data_LaIleDLeu_09 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 5.4477 _cell_length_b 15.5371 _cell_length_c 5.4675 _cell_angle_alpha 105.689 _cell_angle_beta 114.961 _cell_angle_gamma 99.2775 _cell_volume 383.296 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.298712 0.899404 0.203135 O2 O 0.187422 0.943034 -0.189431 N1 N -0.157679 0.912485 0.235043 H1 H 0.0152173 0.942392 0.443978 H2 H -0.344724 0.920268 0.229828 H3 H -0.174087 0.84191 0.161649 H4 H -0.28974 0.909929 -0.184528 H5 H -0.281168 1.05825 0.143124 H6 H -0.336719 1.03955 -0.346915 H7 H 0.0346106 1.08785 -0.192353 H8 H -0.165661 1.15818 -0.101797 H9 H 0.233849 1.09292 0.552969 H10 H 0.356918 1.13405 0.344126 H11 H 0.346617 1.26242 0.738589 H12 H -0.0288146 1.21407 0.563464 H13 H 0.133975 1.26292 0.391068 C1 C 0.160754 0.929958 0.011725 C2 C -0.104377 0.951924 0.0299031 C3 C -0.0957375 1.05667 0.10857 C4 C -0.142885 1.08789 -0.14755 C5 C 0.178697 1.12531 0.388953 C6 C 0.155385 1.22144 0.527189 O3 O 0.73318 0.73243 1.2026 O4 O 0.838163 0.689414 1.59574 N2 N 1.19652 0.718033 1.17843 H14 H 1.02787 0.68606 0.967372 H15 H 1.38676 0.710677 1.19163 H16 H 1.20611 0.788189 1.2395 H17 H 1.31897 0.723981 1.60267 H18 H 1.34906 0.57701 1.38911 H19 H 1.07946 0.556132 1.48058 H20 H 1.00736 0.518007 0.869861 H21 H 0.578468 0.558604 0.879446 H22 H 0.490299 0.436427 0.68105 H23 H 0.542348 0.475948 1.03974 H24 H 1.19737 0.407298 1.08837 H25 H 0.908333 0.382441 1.15564 H26 H 0.84488 0.350875 0.793561 C7 C 0.870405 0.703008 1.39808 C8 C 1.13806 0.681357 1.38596 C9 C 1.12914 0.577641 1.32685 C10 C 0.934228 0.501147 1.01656 C11 C 0.61772 0.493299 0.896649 C12 C 0.974598 0.405054 1.01349 #END data_LaIleDLeu_10 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 6.2181 _cell_length_b 5.3233 _cell_length_c 14.0385 _cell_angle_alpha 89.7206 _cell_angle_beta 91.8162 _cell_angle_gamma 126.296 _cell_volume 374.276 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.217913 0.891608 0.124513 O2 O -0.220025 0.574425 0.0742392 N1 N 0.270493 1.40554 0.109581 H1 H 0.432122 1.45134 0.0731983 H2 H 0.264316 1.59565 0.110665 H3 H 0.304485 1.3325 0.172985 H4 H -0.143956 1.10764 0.105627 H5 H 0.0552479 1.42436 -0.0471215 H6 H -0.429342 1.03476 -0.0214764 H7 H -0.415224 0.734246 -0.0640902 H8 H -0.353877 1.037 -0.141687 H9 H 0.334358 1.22732 -0.0779101 H10 H 0.0373663 0.861571 -0.109956 H11 H 0.283399 1.19997 -0.250563 H12 H 0.233324 1.47559 -0.210391 H13 H -0.0428253 1.09756 -0.247501 C1 C -0.000419414 0.82559 0.088254 C2 C 0.0128969 1.12823 0.0648453 C3 C -0.0259097 1.17636 -0.0408056 C4 C -0.324631 0.982478 -0.0694434 C5 C 0.130027 1.11236 -0.107878 C6 C 0.151647 1.22808 -0.209741 O3 O 0.687911 0.841944 0.26668 O4 O 0.250353 0.540694 0.309198 N2 N 0.726959 1.35114 0.26408 H14 H 0.907831 1.38804 0.279178 H15 H 0.734593 1.54823 0.275695 H16 H 0.680369 1.28165 0.193147 H17 H 0.331077 1.07346 0.310943 H18 H 0.785431 1.19788 0.442997 H19 H 0.665063 1.42785 0.442396 H20 H 0.297863 0.73393 0.481245 H21 H 0.060579 0.955343 0.446822 H22 H 0.0467203 0.890284 0.570508 H23 H 0.268884 1.27383 0.528589 H24 H 0.686157 0.97314 0.599579 H25 H 0.635252 1.25493 0.632255 H26 H 0.389988 0.856489 0.65563 C7 C 0.474571 0.784295 0.298008 C8 C 0.51435 1.09463 0.326632 C9 C 0.605432 1.18905 0.43203 C10 C 0.397623 0.974541 0.506431 C11 C 0.181419 1.02819 0.513093 C12 C 0.535402 1.01716 0.603857 #END data_LaIleDLeu_11 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 14.619 _cell_length_b 5.5347 _cell_length_c 5.1556 _cell_angle_alpha 108.936 _cell_angle_beta 68.5301 _cell_angle_gamma 92.5487 _cell_volume 365.883 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.11155 0.351537 0.0395191 O2 O 0.0904104 0.230169 -0.403302 N1 N 0.11119 -0.130178 0.0266665 H1 H 0.0933457 0.00702083 0.233544 H2 H 0.100334 -0.313917 0.0353001 H3 H 0.184735 -0.114091 -0.0864448 H4 H 0.0730261 -0.200954 -0.348031 H5 H -0.0940079 0.0213184 -0.0999635 H6 H -0.0689156 0.337124 0.351395 H7 H -0.0790003 0.0851609 0.498173 H8 H -0.179566 0.18151 0.435131 H9 H -0.0559596 -0.453677 -0.180338 H10 H -0.0737715 -0.360733 0.19575 H11 H -0.223593 -0.532171 0.102294 H12 H -0.234073 -0.278232 -0.0253517 H13 H -0.248813 -0.213397 0.347501 C1 C 0.088301 0.20844 -0.170895 C2 C 0.052497 -0.0544456 -0.129987 C3 C -0.0612743 -0.0418146 0.0304482 C4 C -0.0991513 0.152648 0.346175 C5 C -0.0957002 -0.309556 0.0357574 C6 C -0.20684 -0.333994 0.120562 O3 O 0.274725 0.843929 0.158368 O4 O 0.297629 0.974046 0.599298 N2 N 0.274036 1.32992 0.173945 H14 H 0.286763 1.19454 -0.0315941 H15 H 0.28544 1.51376 0.165983 H16 H 0.201472 1.31915 0.301643 H17 H 0.331406 1.39191 0.515399 H18 H 0.488117 1.09947 0.184883 H19 H 0.44961 1.04456 -0.111861 H20 H 0.460206 1.51837 -0.0560341 H21 H 0.595357 1.18992 -0.428521 H22 H 0.642455 1.48348 -0.288279 H23 H 0.650275 1.2237 -0.166165 H24 H 0.445129 1.6986 0.474596 H25 H 0.557188 1.52386 0.382959 H26 H 0.556321 1.77257 0.237818 C7 C 0.299368 0.989165 0.364624 C8 C 0.338902 1.24393 0.306524 C9 C 0.447471 1.19019 0.0946288 C10 C 0.502909 1.41917 0.0232026 C11 C 0.603422 1.32383 -0.230065 C12 C 0.515634 1.61453 0.295174 #END data_LaIleDLeu_12 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 5.718 _cell_length_b 5.6434 _cell_length_c 17.1731 _cell_angle_alpha 62.6903 _cell_angle_beta 120.398 _cell_angle_gamma 123.481 _cell_volume 386.035 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.506295 0.976782 0.906951 O2 O 0.710876 0.690767 0.927067 N1 N 0.986308 1.45441 0.907744 H1 H 0.869507 1.44855 0.939487 H2 H 1.1906 1.63389 0.913025 H3 H 0.850608 1.46178 0.838617 H4 H 1.16972 1.195 0.9186 H5 H 1.42811 1.34504 1.05607 H6 H 1.40789 0.90293 1.04848 H7 H 1.11157 0.674683 1.09235 H8 H 1.47071 0.881104 1.16286 H9 H 0.964731 1.25008 1.08186 H10 H 0.905663 0.880632 1.12855 H11 H 1.19396 1.17397 1.24935 H12 H 1.48618 1.39585 1.20267 H13 H 1.40254 1.01898 1.25655 C1 C 0.711417 0.912888 0.924503 C2 C 1.02849 1.17167 0.949213 C3 C 1.22126 1.14051 1.05442 C4 C 1.30805 0.883996 1.0923 C5 C 1.07938 1.10375 1.11791 C6 C 1.30371 1.17732 1.21173 O3 O 0.664326 0.625372 0.721571 O4 O 0.433423 0.915094 0.679181 N2 N 0.188687 0.1438 0.722982 H14 H 0.315943 0.130651 0.699923 H15 H -0.0151047 -0.0356065 0.719505 H16 H 0.315003 0.15961 0.79118 H17 H -0.0255424 0.414878 0.683054 H18 H 0.148422 0.386688 0.548764 H19 H -0.213917 0.233465 0.552293 H20 H 0.175633 0.887377 0.501717 H21 H -0.155756 0.816409 0.565478 H22 H -0.301517 0.939241 0.443274 H23 H -0.469637 0.564168 0.497551 H24 H 0.00591451 0.635776 0.381836 H25 H -0.368563 0.486535 0.374257 H26 H -0.170583 0.870189 0.338111 C7 C 0.448484 0.68972 0.691699 C8 C 0.138978 0.423248 0.665965 C9 C 0.00435157 0.423961 0.562311 C10 C -0.0413042 0.699082 0.488963 C11 C -0.255131 0.756614 0.499851 C12 C -0.149291 0.670897 0.390311 #END data_LaIleDLeu_13 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 14.2907 _cell_length_b 5.4229 _cell_length_c 5.6002 _cell_angle_alpha 116.212 _cell_angle_beta 101.23 _cell_angle_gamma 81.8818 _cell_volume 381.163 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.100539 0.367864 0.313381 O2 O 0.0769593 0.198873 -0.146864 N1 N 0.0970214 -0.104285 0.322572 H1 H 0.0635878 0.0459591 0.477345 H2 H 0.0927594 -0.300274 0.306302 H3 H 0.167599 -0.0543423 0.367032 H4 H 0.0953663 -0.257639 -0.0945534 H5 H -0.0557944 -0.344659 -0.00649127 H6 H -0.0450424 -0.343593 -0.445102 H7 H -0.085153 0.00608643 -0.32294 H8 H -0.162038 -0.245946 -0.363302 H9 H -0.0757218 0.145482 0.393823 H10 H -0.11839 0.263707 0.145346 H11 H -0.24834 0.160879 0.333324 H12 H -0.207482 -0.190393 0.204359 H13 H -0.25701 -0.0376022 -0.0173662 C1 C 0.0808363 0.191925 0.0719678 C2 C 0.0573859 -0.0904804 0.05628 C3 C -0.0505904 -0.146519 -0.0134723 C4 C -0.0884741 -0.184117 -0.303213 C5 C -0.112418 0.0815882 0.185485 C6 C -0.21178 -0.00179667 0.175076 O3 O 0.282324 0.959395 0.567034 O4 O 0.322792 1.11628 1.02447 N2 N 0.291083 1.43047 0.556751 H14 H 0.327699 1.28615 0.406013 H15 H 0.293982 1.62866 0.577502 H16 H 0.221557 1.37055 0.49911 H17 H 0.285637 1.57271 0.970691 H18 H 0.434651 1.71272 0.981161 H19 H 0.457623 1.46064 1.10386 H20 H 0.493371 1.40746 0.560689 H21 H 0.447261 0.943898 0.491993 H22 H 0.57147 0.940249 0.486771 H23 H 0.531445 0.963489 0.775815 H24 H 0.608677 1.67594 0.952871 H25 H 0.631076 1.39919 1.04746 H26 H 0.662786 1.35881 0.741826 C7 C 0.308788 1.13078 0.806993 C8 C 0.328244 1.41666 0.824451 C9 C 0.43404 1.48977 0.919039 C10 C 0.509793 1.34402 0.72733 C11 C 0.514582 1.02885 0.612181 C12 C 0.608673 1.45162 0.87592 #END data_LaIleDLeu_14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,-z _cell_length_a 9.7838 _cell_length_b 5.2004 _cell_length_c 16.9958 _cell_angle_alpha 90 _cell_angle_beta 58.609 _cell_angle_gamma 90 _cell_volume 738.171 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.355008 0.225105 0.0794214 O2 O 0.173198 -0.0950717 0.109152 N1 N 0.54252 -0.0903173 0.0978361 H1 H 0.555205 0.104702 0.104268 H2 H 0.604465 -0.200919 0.1197 H3 H 0.586052 -0.120773 0.0285069 H4 H 0.358281 -0.354908 0.143716 H5 H 0.351922 -0.240034 0.280383 H6 H 0.0952745 -0.375902 0.294938 H7 H 0.0438511 -0.0529842 0.293145 H8 H 0.0613871 -0.170303 0.386112 H9 H 0.445971 0.207203 0.244793 H10 H 0.267921 0.308341 0.253505 H11 H 0.287167 0.413919 0.393203 H12 H 0.291203 0.0817976 0.414371 H13 H 0.118334 0.221226 0.423918 C1 C 0.286758 0.00932505 0.108598 C2 C 0.366119 -0.148351 0.152389 C3 C 0.290023 -0.105806 0.258733 C4 C 0.111774 -0.179592 0.311757 C5 C 0.316147 0.170529 0.281558 C6 C 0.249249 0.223962 0.384013 O3 O 0.152435 0.60037 0.910852 O4 O 0.325349 0.935992 0.88024 N2 N -0.0676884 0.904526 0.921645 H14 H -0.0697169 0.707422 0.913796 H15 H -0.143379 1.00191 0.906483 H16 H -0.101754 0.93391 0.989756 H17 H 0.106611 1.19278 0.867567 H18 H 0.12096 0.725493 0.756076 H19 H 0.0691082 1.04496 0.745286 H20 H 0.397597 0.856485 0.697002 H21 H 0.375566 1.29655 0.746612 H22 H 0.493243 1.29494 0.625232 H23 H 0.291853 1.39721 0.67998 H24 H 0.314089 0.707837 0.587189 H25 H 0.274996 1.03049 0.5715 H26 H 0.472686 0.93249 0.534212 C7 C 0.208974 0.824876 0.886136 C8 C 0.104173 0.984834 0.859545 C9 C 0.148018 0.928867 0.759571 C10 C 0.322112 0.980278 0.68291 C11 C 0.372788 1.25912 0.684187 C12 C 0.347137 0.908289 0.588764 #END data_LaIleDLeu_15 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 14.6288 _cell_length_b 5.141 _cell_length_c 5.5021 _cell_angle_alpha 72.347 _cell_angle_beta 109.431 _cell_angle_gamma 95.7572 _cell_volume 371.85 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.118292 0.164609 0.768085 O2 O 0.0930429 -0.29787 0.87953 N1 N 0.124381 0.156356 1.25872 H1 H 0.114016 0.347303 1.11935 H2 H 0.115493 0.1545 1.43815 H3 H 0.194364 0.100211 1.29036 H4 H 0.0637381 -0.242197 1.28159 H5 H -0.0580206 0.232581 0.853034 H6 H -0.033139 0.284849 1.31658 H7 H -0.0747178 -0.0543261 1.41651 H8 H -0.153102 0.202918 1.16377 H9 H -0.091109 -0.271082 0.827435 H10 H -0.132222 -0.320517 1.10149 H11 H -0.267478 -0.210607 0.65906 H12 H -0.21644 0.114231 0.557954 H13 H -0.262512 0.031128 0.83177 C1 C 0.093711 -0.0648588 0.898002 C2 C 0.0564294 -0.0437999 1.12972 C3 C -0.0509311 0.0498287 1.02612 C4 C -0.0790284 0.12451 1.24258 C5 C -0.123168 -0.164351 0.923616 C6 C -0.222752 -0.0497923 0.733482 O3 O 0.281677 0.475787 0.380728 O4 O 0.299056 0.941666 0.25807 N2 N 0.276951 0.484049 -0.11264 H14 H 0.287345 0.293739 0.0282215 H15 H 0.287928 0.484576 -0.288994 H16 H 0.206257 0.538149 -0.149472 H17 H 0.335592 0.886259 -0.131146 H18 H 0.48937 0.726569 0.263844 H19 H 0.449937 0.390232 0.282927 H20 H 0.461129 0.456304 -0.179674 H21 H 0.595105 0.240113 0.232355 H22 H 0.640229 0.428985 -0.0313429 H23 H 0.648777 0.56346 0.235936 H24 H 0.445483 0.967343 -0.365389 H25 H 0.556141 1.00382 -0.11956 H26 H 0.55439 0.854395 -0.371416 C7 C 0.302292 0.707907 0.245853 C8 C 0.34193 0.687339 0.0186494 C9 C 0.448434 0.594247 0.141438 C10 C 0.503322 0.584797 -0.0523517 C11 C 0.602512 0.445605 0.105021 C12 C 0.515044 0.868319 -0.237917 #END data_LaIleDLeu_16 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 2' _symmetry_Int_Tables_number 18 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 1/2-x,1/2+y,-z 4 1/2+x,1/2-y,-z _cell_length_a 29.4661 _cell_length_b 5.2154 _cell_length_c 9.7325 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1495.67 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.210647 0.066021 0.428011 O2 O 0.196252 -0.251805 0.271219 N1 N 0.202168 -0.253765 0.631247 H1 H 0.199407 -0.0586131 0.64878 H2 H 0.191181 -0.361709 0.714066 H3 H 0.236229 -0.286834 0.612142 H4 H 0.179358 -0.514816 0.48624 H5 H 0.113024 -0.390018 0.612204 H6 H 0.103393 -0.538969 0.370413 H7 H 0.104787 -0.220279 0.311623 H8 H 0.0595574 -0.326637 0.419142 H9 H 0.129934 0.0468932 0.671928 H10 H 0.126587 0.145336 0.500307 H11 H 0.0579096 0.263284 0.64439 H12 H 0.0458875 -0.0657344 0.66909 H13 H 0.042293 0.0711984 0.503165 C1 C 0.1963 -0.148721 0.385143 C2 C 0.175103 -0.309438 0.504136 C3 C 0.123418 -0.26221 0.527211 C4 C 0.0959967 -0.340732 0.399582 C5 C 0.111926 0.0114258 0.574628 C6 C 0.0616842 0.0726627 0.5989 O3 O 0.794477 0.0580728 0.927438 O4 O 0.80847 -0.282003 0.784101 N2 N 0.788664 -0.246196 1.1386 H14 H 0.791869 -0.0490225 1.14563 H15 H 0.796286 -0.338829 1.22982 H16 H 0.755268 -0.279931 1.11091 H17 H 0.815798 -0.531482 1.0135 H18 H 0.869843 -0.0621429 1.10372 H19 H 0.875497 -0.379261 1.16721 H20 H 0.898718 -0.195602 0.880374 H21 H 0.874855 -0.635949 0.860442 H22 H 0.93457 -0.631213 0.8488 H23 H 0.908783 -0.73279 1.00356 H24 H 0.953718 -0.0421277 1.06033 H25 H 0.962341 -0.362893 1.11453 H26 H 0.979447 -0.266232 0.94832 C7 C 0.806167 -0.167386 0.894809 C8 C 0.819965 -0.32428 1.02334 C9 C 0.868321 -0.265247 1.07431 C10 C 0.906437 -0.317506 0.969032 C11 C 0.905932 -0.59631 0.918045 C12 C 0.95304 -0.242361 1.02642 #END data_LaIleDLeu_17 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z _cell_length_a 9.6324 _cell_length_b 6.7839 _cell_length_c 24.1634 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1578.96 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.408372 0.398542 0.254993 O2 O 0.606552 0.438618 0.306378 N1 N 0.301792 0.723164 0.287759 H1 H 0.243225 0.60094 0.277156 H2 H 0.242526 0.834512 0.305081 H3 H 0.347077 0.769743 0.251225 H4 H 0.487828 0.759187 0.332564 H5 H 0.446673 0.508608 0.404258 H6 H 0.286625 0.28752 0.34832 H7 H 0.151293 0.460209 0.357743 H8 H 0.223176 0.342734 0.415764 H9 H 0.209209 0.80692 0.395661 H10 H 0.25554 0.677789 0.455001 H11 H 0.355477 1.01 0.460485 H12 H 0.442106 0.9835 0.396736 H13 H 0.493291 0.839452 0.454011 C1 C 0.486466 0.472541 0.291724 C2 C 0.413638 0.640516 0.325335 C3 C 0.357155 0.57022 0.382132 C4 C 0.249113 0.404808 0.375276 C5 C 0.299027 0.740671 0.416963 C6 C 0.403122 0.902174 0.432682 O3 O 0.43153 0.467033 0.749481 O4 O 0.604513 0.486616 0.68449 N2 N 0.317291 0.774321 0.708455 H14 H 0.272846 0.677957 0.736529 H15 H 0.245791 0.869271 0.690811 H16 H 0.391385 0.852671 0.730363 H17 H 0.445281 0.733478 0.638312 H18 H 0.216377 0.443424 0.666143 H19 H 0.213393 0.617738 0.611465 H20 H 0.396668 0.257589 0.622123 H21 H 0.538654 0.495078 0.57424 H22 H 0.476716 0.326393 0.524544 H23 H 0.400216 0.56267 0.528784 H24 H 0.147345 0.190829 0.597185 H25 H 0.162581 0.350515 0.539462 H26 H 0.26002 0.129991 0.541983 C7 C 0.487212 0.511774 0.703722 C8 C 0.388244 0.640434 0.667325 C9 C 0.281279 0.517675 0.635128 C10 C 0.340382 0.361333 0.595618 C11 C 0.445024 0.44237 0.553367 C12 C 0.220689 0.25201 0.567077 #END data_LaIleDLeu_18 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 14.0533 _cell_length_b 5.3427 _cell_length_c 5.5299 _cell_angle_alpha 67.3458 _cell_angle_beta 79.673 _cell_angle_gamma 85.9393 _cell_volume 376.957 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.904531 0.319911 0.805654 O2 O 0.904946 0.169223 1.25371 N1 N 0.889375 -0.163004 0.813804 H1 H 0.911218 -0.00619539 0.633903 H2 H 0.903699 -0.351918 0.803881 H3 H 0.815763 -0.136228 0.861508 H4 H 0.906661 -0.294913 1.21539 H5 H 1.05555 -0.389336 0.946212 H6 H 1.05551 -0.391877 1.39815 H7 H 1.0895 -0.0484237 1.25955 H8 H 1.1696 -0.297815 1.195 H9 H 1.06269 0.0868243 0.564488 H10 H 1.10552 0.214869 0.772449 H11 H 1.23684 0.115651 0.44102 H12 H 1.20711 -0.233063 0.59401 H13 H 1.25546 -0.0708076 0.769944 C1 C 0.912134 0.14981 1.03629 C2 C 0.938356 -0.138424 1.02774 C3 C 1.04875 -0.194866 0.974937 C4 C 1.09398 -0.234983 1.22075 C5 C 1.10406 0.0319408 0.729011 C6 C 1.20649 -0.0441482 0.62885 O3 O 0.725331 0.806854 0.505756 O4 O 0.696516 0.636554 0.96158 N2 N 0.736837 0.333961 0.486341 H14 H 0.717879 0.488235 0.319653 H15 H 0.731651 0.143551 0.481753 H16 H 0.807378 0.373014 0.491292 H17 H 0.694245 0.188315 0.904196 H18 H 0.553058 0.496743 0.529254 H19 H 0.555918 0.139708 0.699518 H20 H 0.508927 0.543426 0.971437 H21 H 0.567181 0.126151 1.27445 H22 H 0.440544 0.132247 1.3664 H23 H 0.491698 -0.0751723 1.19291 H24 H 0.383411 0.560144 0.693066 H25 H 0.368217 0.204204 0.85489 H26 H 0.335988 0.416146 1.036 C7 C 0.699966 0.633437 0.738248 C8 C 0.673898 0.355027 0.731716 C9 C 0.566723 0.33484 0.715512 C10 C 0.491383 0.359113 0.946616 C11 C 0.498516 0.120654 1.20998 C12 C 0.389124 0.386805 0.878125 #END data_LaIleDLeu_19 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 12.8073 _cell_length_b 6.4889 _cell_length_c 5.3834 _cell_angle_alpha 97.6692 _cell_angle_beta 112.596 _cell_angle_gamma 80.4268 _cell_volume 406.104 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.858816 0.0734963 0.126617 O2 O 0.971807 -0.239154 0.23478 N1 N 0.855805 0.0377114 -0.355809 H1 H 0.844226 0.187215 -0.267611 H2 H 0.866156 0.0394946 -0.53693 H3 H 0.782875 -0.0263838 -0.383936 H4 H 0.959537 -0.249592 -0.248999 H5 H 1.06975 -0.00757198 -0.318765 H6 H 1.1703 -0.321888 -0.0838594 H7 H 1.175 -0.19556 0.229531 H8 H 1.25399 -0.113811 0.0587723 H9 H 1.15428 0.265514 -0.0358319 H10 H 1.00954 0.322198 -0.0954705 H11 H 1.1248 0.426516 0.37631 H12 H 1.19143 0.167734 0.435354 H13 H 1.04427 0.226462 0.371887 C1 C 0.927199 -0.085719 0.101499 C2 C 0.957067 -0.0890218 -0.157173 C3 C 1.07167 -0.010268 -0.112455 C4 C 1.1741 -0.169529 0.0324449 C5 C 1.08671 0.217666 0.0133599 C6 C 1.11268 0.261346 0.317118 O3 O 0.798683 0.464565 0.684944 O4 O 0.686332 0.780445 0.591039 N2 N 0.809554 0.493847 1.17243 H14 H 0.821094 0.347265 1.07709 H15 H 0.800222 0.486889 1.35358 H16 H 0.880873 0.56405 1.20322 H17 H 0.699956 0.777873 1.08151 H18 H 0.611476 0.358945 0.833162 H19 H 0.592946 0.501107 1.12146 H20 H 0.490083 0.646859 0.551214 H21 H 0.519059 0.955479 0.860751 H22 H 0.37321 0.92525 0.743958 H23 H 0.463355 0.855542 1.07164 H24 H 0.40526 0.34199 0.609692 H25 H 0.378861 0.483603 0.889118 H26 H 0.306845 0.573132 0.562779 C7 C 0.73235 0.624213 0.718563 C8 C 0.706231 0.621355 0.98044 C9 C 0.599046 0.517566 0.92647 C10 C 0.48417 0.632124 0.745597 C11 C 0.459083 0.855112 0.863856 C12 C 0.388555 0.499768 0.699209 #END data_LaIleDLeu_20 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,-z _cell_length_a 11.6063 _cell_length_b 9.2949 _cell_length_c 7.3303 _cell_angle_alpha 90 _cell_angle_beta 82.8213 _cell_angle_gamma 90 _cell_volume 784.589 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.0232296 0.939573 0.923514 O2 O -0.103242 0.768255 1.05413 N1 N -0.0720286 1.11779 1.17904 H1 H -0.010342 1.14841 1.07171 H2 H -0.116709 1.20397 1.24328 H3 H -0.0268718 1.06298 1.27037 H4 H -0.209537 0.966355 1.21468 H5 H -0.168141 1.14081 0.854794 H6 H -0.261284 1.27713 1.13663 H7 H -0.368183 1.14062 1.17378 H8 H -0.358938 1.25139 0.97655 H9 H -0.235083 0.886941 0.811605 H10 H -0.357184 0.918324 0.970553 H11 H -0.399565 0.939685 0.642982 H12 H -0.303597 1.08721 0.608034 H13 H -0.432532 1.10139 0.763862 C1 C -0.0685509 0.891004 1.01426 C2 C -0.152048 1.01223 1.09965 C3 C -0.22593 1.0838 0.961537 C4 C -0.307612 1.19383 1.06819 C5 C -0.295653 0.971142 0.865485 C6 C -0.361472 1.02892 0.712386 O3 O 0.979338 0.927487 0.43997 O4 O 1.12559 0.778328 0.507579 N2 N 1.05605 1.12997 0.642592 H14 H 0.989275 1.14183 0.562493 H15 H 1.09428 1.22692 0.670111 H16 H 1.01935 1.08173 0.763294 H17 H 1.20482 0.996262 0.643595 H18 H 1.15213 1.13875 0.28563 H19 H 1.25882 1.1932 0.424872 H20 H 1.25743 0.908446 0.226108 H21 H 1.35791 0.874394 0.491357 H22 H 1.46393 0.885036 0.297327 H23 H 1.44101 1.03503 0.445737 H24 H 1.29553 1.11791 0.00919971 H25 H 1.41101 1.17433 0.129361 H26 H 1.42053 1.00893 0.00922611 C7 C 1.07603 0.894164 0.491186 C8 C 1.14494 1.02724 0.54704 C9 C 1.21344 1.09901 0.37677 C10 C 1.30518 1.00234 0.267283 C11 C 1.39718 0.946367 0.383213 C12 C 1.36096 1.08043 0.0939056 #END