moorhen 0.0.1

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (106) hide show
  1. package/baby-gru/CootWorker.js +1071 -0
  2. package/baby-gru/darkly.css +12 -0
  3. package/baby-gru/flatly.css +12 -0
  4. package/baby-gru/keyboard-blank.svg +3126 -0
  5. package/baby-gru/monomers/a/A.cif +271 -0
  6. package/baby-gru/monomers/a/ALA.cif +164 -0
  7. package/baby-gru/monomers/a/ARG.cif +252 -0
  8. package/baby-gru/monomers/a/ASN.cif +192 -0
  9. package/baby-gru/monomers/a/ASP.cif +178 -0
  10. package/baby-gru/monomers/c/C.cif +255 -0
  11. package/baby-gru/monomers/c/CIT.cif +167 -0
  12. package/baby-gru/monomers/c/CYS.cif +169 -0
  13. package/baby-gru/monomers/d/DA.cif +266 -0
  14. package/baby-gru/monomers/d/DC.cif +250 -0
  15. package/baby-gru/monomers/d/DG.cif +271 -0
  16. package/baby-gru/monomers/d/DT.cif +256 -0
  17. package/baby-gru/monomers/e/EDO.cif +108 -0
  18. package/baby-gru/monomers/g/G.cif +276 -0
  19. package/baby-gru/monomers/g/GLN.cif +208 -0
  20. package/baby-gru/monomers/g/GLU.cif +194 -0
  21. package/baby-gru/monomers/g/GLY.cif +138 -0
  22. package/baby-gru/monomers/g/GOL.cif +134 -0
  23. package/baby-gru/monomers/h/HIS.cif +215 -0
  24. package/baby-gru/monomers/h/HOH.cif +55 -0
  25. package/baby-gru/monomers/i/ILE.cif +213 -0
  26. package/baby-gru/monomers/l/LEU.cif +213 -0
  27. package/baby-gru/monomers/l/LYS.cif +228 -0
  28. package/baby-gru/monomers/m/MET.cif +201 -0
  29. package/baby-gru/monomers/m/MSE.cif +201 -0
  30. package/baby-gru/monomers/n/NA.cif +30 -0
  31. package/baby-gru/monomers/p/PHE.cif +233 -0
  32. package/baby-gru/monomers/p/PO4.cif +86 -0
  33. package/baby-gru/monomers/p/PRO.cif +188 -0
  34. package/baby-gru/monomers/s/SER.cif +169 -0
  35. package/baby-gru/monomers/s/SO4.cif +86 -0
  36. package/baby-gru/monomers/t/THR.cif +186 -0
  37. package/baby-gru/monomers/t/TRP.cif +263 -0
  38. package/baby-gru/monomers/t/TYR.cif +238 -0
  39. package/baby-gru/monomers/u/U.cif +248 -0
  40. package/baby-gru/monomers/v/VAL.cif +197 -0
  41. package/baby-gru/pixmaps/MoorhenLogo.png +0 -0
  42. package/baby-gru/pixmaps/add-alt-conf.svg +127 -0
  43. package/baby-gru/pixmaps/add-peptide-1.svg +257 -0
  44. package/baby-gru/pixmaps/atom-at-pointer.svg +91 -0
  45. package/baby-gru/pixmaps/auto-fit-rotamer.svg +118 -0
  46. package/baby-gru/pixmaps/cis-trans.svg +392 -0
  47. package/baby-gru/pixmaps/delete.svg +94 -0
  48. package/baby-gru/pixmaps/diff-map.png +0 -0
  49. package/baby-gru/pixmaps/drag.svg +253 -0
  50. package/baby-gru/pixmaps/edit-chi.svg +303 -0
  51. package/baby-gru/pixmaps/flip-peptide.svg +169 -0
  52. package/baby-gru/pixmaps/jed-flip-reverse.svg +286 -0
  53. package/baby-gru/pixmaps/map.svg +114 -0
  54. package/baby-gru/pixmaps/mutate.svg +111 -0
  55. package/baby-gru/pixmaps/rama-plot-gly-normal.png +0 -0
  56. package/baby-gru/pixmaps/rama-plot-gly-outlier.png +0 -0
  57. package/baby-gru/pixmaps/rama-plot-other-normal.png +0 -0
  58. package/baby-gru/pixmaps/rama-plot-other-outlier.png +0 -0
  59. package/baby-gru/pixmaps/rama-plot-pro-normal.png +0 -0
  60. package/baby-gru/pixmaps/rama-plot-pro-outlier.png +0 -0
  61. package/baby-gru/pixmaps/rama2_all.png +0 -0
  62. package/baby-gru/pixmaps/rama2_gly.png +0 -0
  63. package/baby-gru/pixmaps/rama2_ileval.png +0 -0
  64. package/baby-gru/pixmaps/rama2_non_gly_pro.png +0 -0
  65. package/baby-gru/pixmaps/rama2_non_gly_pro_pre_pro_ileval.png +0 -0
  66. package/baby-gru/pixmaps/rama2_pre_pro.png +0 -0
  67. package/baby-gru/pixmaps/rama2_pro.png +0 -0
  68. package/baby-gru/pixmaps/refine-1.svg +140 -0
  69. package/baby-gru/pixmaps/rigid-body.svg +124 -0
  70. package/baby-gru/pixmaps/rotamers.svg +78 -0
  71. package/baby-gru/pixmaps/rtz.svg +281 -0
  72. package/baby-gru/pixmaps/side-chain-180.svg +129 -0
  73. package/baby-gru/pixmaps/spin-view.svg +104 -0
  74. package/baby-gru/pixmaps/temperature.svg +92 -0
  75. package/baby-gru/tutorials/NUT.cif +453 -0
  76. package/baby-gru/tutorials/legend.html +3 -0
  77. package/baby-gru/tutorials/moorhen-tutorial-map-number-1.mtz +0 -0
  78. package/baby-gru/tutorials/moorhen-tutorial-map-number-2.mtz +0 -0
  79. package/baby-gru/tutorials/moorhen-tutorial-map-number-3.mtz +0 -0
  80. package/baby-gru/tutorials/moorhen-tutorial-map-number-4.mtz +0 -0
  81. package/baby-gru/tutorials/moorhen-tutorial-structure-number-1.pdb +2211 -0
  82. package/baby-gru/tutorials/moorhen-tutorial-structure-number-2.pdb +2018 -0
  83. package/baby-gru/tutorials/moorhen-tutorial-structure-number-3.pdb +1090 -0
  84. package/baby-gru/tutorials/moorhen-tutorial-structure-number-4.pdb +2801 -0
  85. package/baby-gru/wasm/RDKit_minimal.js +21 -0
  86. package/baby-gru/wasm/RDKit_minimal.wasm +0 -0
  87. package/baby-gru/wasm/cif_pdb_worker.js +33 -0
  88. package/baby-gru/wasm/coot_env_web.js +5 -0
  89. package/baby-gru/wasm/crystallography_worker.js +610 -0
  90. package/baby-gru/wasm/mini_rsr_worker.js +72 -0
  91. package/baby-gru/wasm/monid_to_pdb_worker.js +253 -0
  92. package/baby-gru/wasm/moorhen.data +246292 -0
  93. package/baby-gru/wasm/moorhen.js +21 -0
  94. package/baby-gru/wasm/moorhen.wasm +0 -0
  95. package/baby-gru/wasm/moorhen.worker.js +1 -0
  96. package/baby-gru/wasm/mtz_arraybuffer_worker.js +59 -0
  97. package/baby-gru/wasm/mtz_worker.js +45 -0
  98. package/baby-gru/wasm/nma_worker.js +103 -0
  99. package/baby-gru/wasm/papaparse.min.js +7 -0
  100. package/baby-gru/wasm/pdb_worker.js +282 -0
  101. package/baby-gru/wasm/smiles_to_pdb_worker.js +252 -0
  102. package/baby-gru/wasm/superpose_worker.js +144 -0
  103. package/baby-gru/wasm/web_example.js +21 -0
  104. package/baby-gru/wasm/web_example.wasm +0 -0
  105. package/moorhen.css +418 -0
  106. package/package.json +176 -0
package/baby-gru/tutorials/NUT.cif ADDED
@@ -0,0 +1,453 @@
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+ #
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+ data_comp_list
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+ loop_
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+ _chem_comp.id
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+ _chem_comp.three_letter_code
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+ _chem_comp.name
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+ _chem_comp.group
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+ _chem_comp.number_atoms_all
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+ _chem_comp.number_atoms_nh
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+ _chem_comp.desc_level
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+ NUT NUT 4-({(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one NON-POLYMER 70 40 .
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+ #
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+ data_comp_NUT
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+ #
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+ loop_
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+ _chem_comp_atom.comp_id
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+ _chem_comp_atom.atom_id
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+ _chem_comp_atom.type_symbol
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+ _chem_comp_atom.type_energy
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+ _chem_comp_atom.charge
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+ _chem_comp_atom.x
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+ _chem_comp_atom.z
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+ NUT O3 O O 0 -23.378 5.359 -16.241
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+ NUT C25 C C 0 -22.954 6.427 -15.786
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+ NUT N2 N NT 0 -21.647 6.790 -15.978
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+ NUT C29 C CH2 0 -20.958 6.242 -17.150
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+ NUT C28 C CR6 0 -19.609 6.868 -17.363
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+ NUT O2 O O 0 -19.083 6.793 -18.492
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+ NUT N3 N NR6 0 -19.012 7.469 -16.338
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+ NUT C27 C CH2 0 -19.555 7.636 -14.994
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+ NUT C26 C CH2 0 -20.756 6.730 -14.796
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+ NUT N1 N NT 0 -23.866 7.281 -15.108
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+ NUT C10 C CR5 0 -25.226 7.039 -14.839
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+ NUT C9 C CR6 0 -25.818 5.702 -14.666
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+ NUT C3 C CR16 0 -26.883 5.329 -15.487
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+ NUT C2 C CR16 0 -27.469 4.081 -15.365
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+ NUT C5 C CR6 0 -25.335 4.799 -13.716
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+ NUT O1 O O2 0 -24.286 5.233 -12.942
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+ NUT C6 C CH1 0 -23.407 4.354 -12.180
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+ NUT C8 C CH3 0 -22.610 3.485 -13.123
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+ NUT C7 C CH3 0 -22.520 5.227 -11.326
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+ NUT C4 C CR16 0 -25.930 3.539 -13.585
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+ NUT C1 C CR6 0 -26.995 3.188 -14.408
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+ NUT O O O2 0 -27.495 1.929 -14.218
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+ NUT C C CH3 0 -28.870 1.662 -14.492
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+ NUT C18 C CH1 0 -23.638 8.733 -14.943
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+ NUT C19 C CR6 0 -22.879 9.148 -13.700
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+ NUT C24 C CR16 0 -21.933 10.166 -13.761
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+ NUT C23 C CR16 0 -21.231 10.562 -12.633
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+ NUT C22 C CR6 0 -21.486 9.938 -11.432
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+ NUT CL1 CL CL 0 -20.610 10.431 -10.011
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+ NUT C21 C CR16 0 -22.421 8.931 -11.336
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+ NUT C20 C CR16 0 -23.116 8.541 -12.471
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+ NUT C11 C CH1 0 -25.093 9.280 -15.019
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+ NUT N N NRD5 0 -25.943 8.101 -14.780
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+ NUT C12 C CR6 0 -25.432 10.444 -14.108
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+ NUT C17 C CR16 0 -25.183 11.747 -14.520
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+ NUT C16 C CR16 0 -25.480 12.830 -13.705
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+ NUT C15 C CR6 0 -26.031 12.604 -12.464
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+ NUT CL CL CL 0 -26.408 13.957 -11.435
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+ NUT C14 C CR16 0 -26.289 11.326 -12.022
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+ NUT C13 C CR16 0 -25.987 10.251 -12.847
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+ NUT H1 H H 0 -20.835 5.274 -17.042
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+ NUT H2 H H 0 -21.500 6.392 -17.956
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+ NUT H3 H H 0 -18.237 7.787 -16.483
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+ NUT H4 H H 0 -19.822 8.581 -14.863
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+ NUT H5 H H 0 -18.856 7.416 -14.326
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+ NUT H6 H H 0 -20.450 5.810 -14.668
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+ NUT H7 H H 0 -21.241 6.997 -13.993
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+ NUT H9 H H 0 -27.209 5.934 -16.132
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+ NUT H10 H H 0 -28.186 3.845 -15.925
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+ NUT H11 H H 0 -23.955 3.773 -11.582
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+ NUT H12 H H 0 -21.869 3.076 -12.641
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+ NUT H13 H H 0 -22.260 4.029 -13.851
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+ NUT H14 H H 0 -23.181 2.786 -13.487
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+ NUT H15 H H 0 -23.010 6.022 -11.049
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+ NUT H16 H H 0 -21.733 5.495 -11.835
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+ NUT H17 H H 0 -22.239 4.731 -10.536
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+ NUT H18 H H 0 -25.616 2.925 -12.950
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+ NUT H19 H H 0 -29.010 1.646 -15.453
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+ NUT H20 H H 0 -29.423 2.356 -14.096
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+ NUT H21 H H 0 -29.112 0.800 -14.116
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+ NUT H22 H H 0 -23.141 9.062 -15.731
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+ NUT H23 H H 0 -21.759 10.590 -14.582
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+ NUT H24 H H 0 -20.592 11.247 -12.687
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+ NUT H25 H H 0 -22.585 8.513 -10.511
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+ NUT H26 H H 0 -23.754 7.855 -12.406
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+ NUT H27 H H 0 -25.244 9.577 -15.948
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+ NUT H30 H H 0 -24.806 11.900 -15.371
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+ NUT H31 H H 0 -25.309 13.706 -13.997
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+ NUT H32 H H 0 -26.664 11.183 -11.173
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+ NUT H33 H H 0 -26.162 9.378 -12.539
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+ loop_
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+ _chem_comp_bond.comp_id
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+ _chem_comp_bond.atom_id_1
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+ _chem_comp_bond.atom_id_2
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+ _chem_comp_bond.type
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+ _chem_comp_bond.aromatic
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+ _chem_comp_bond.value_dist_nucleus
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+ _chem_comp_bond.value_dist_nucleus_esd
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+ _chem_comp_bond.value_dist
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+ NUT C28 O2 DOUBLE n 1.247 0.0100 1.247 0.0100
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+ NUT C29 C28 SINGLE n 1.501 0.0100 1.501 0.0100
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+ NUT C28 N3 SINGLE n 1.326 0.0114 1.326 0.0114
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+ NUT N2 C29 SINGLE n 1.461 0.0100 1.461 0.0100
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+ NUT N3 C27 SINGLE n 1.457 0.0100 1.457 0.0100
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+ NUT C25 N2 SINGLE n 1.358 0.0148 1.358 0.0148
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+ NUT C25 N1 SINGLE n 1.403 0.0142 1.403 0.0142
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+ NUT N2 C26 SINGLE n 1.477 0.0100 1.477 0.0100
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+ NUT C27 C26 SINGLE n 1.507 0.0200 1.507 0.0200
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+ NUT C18 C11 SINGLE n 1.551 0.0122 1.551 0.0122
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+ NUT C11 N SINGLE n 1.472 0.0100 1.472 0.0100
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+ NUT C11 C12 SINGLE n 1.511 0.0100 1.511 0.0100
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+ NUT C3 C2 DOUBLE y 1.382 0.0108 1.382 0.0108
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+ NUT C9 C3 SINGLE y 1.392 0.0100 1.392 0.0100
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+ NUT N1 C18 SINGLE n 1.469 0.0161 1.469 0.0161
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+ NUT N1 C10 SINGLE n 1.400 0.0123 1.400 0.0123
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+ NUT C2 C1 SINGLE y 1.386 0.0109 1.386 0.0109
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+ NUT C12 C17 DOUBLE y 1.385 0.0100 1.385 0.0100
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+ NUT C17 C16 SINGLE y 1.384 0.0100 1.384 0.0100
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+ NUT C18 C19 SINGLE n 1.512 0.0100 1.512 0.0100
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+ NUT C10 N DOUBLE n 1.282 0.0100 1.282 0.0100
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+ NUT C10 C9 SINGLE n 1.469 0.0100 1.469 0.0100
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+ NUT C9 C5 DOUBLE y 1.388 0.0100 1.388 0.0100
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+ NUT O C SINGLE n 1.424 0.0117 1.424 0.0117
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+ NUT C12 C13 SINGLE y 1.385 0.0100 1.385 0.0100
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+ NUT C16 C15 DOUBLE y 1.373 0.0107 1.373 0.0107
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+ NUT C5 C4 SINGLE y 1.391 0.0100 1.391 0.0100
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+ NUT C5 O1 SINGLE n 1.367 0.0107 1.367 0.0107
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+ NUT C6 C8 SINGLE n 1.508 0.0128 1.508 0.0128
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+ NUT O1 C6 SINGLE n 1.450 0.0130 1.450 0.0130
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+ NUT C19 C24 DOUBLE y 1.387 0.0100 1.387 0.0100
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+ NUT C15 CL SINGLE n 1.741 0.0100 1.741 0.0100
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+ NUT C6 C7 SINGLE n 1.508 0.0128 1.508 0.0128
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+ NUT C21 C20 DOUBLE y 1.383 0.0100 1.383 0.0100
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+ NUT C23 C22 DOUBLE y 1.373 0.0107 1.373 0.0107
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+ NUT C22 C21 SINGLE y 1.373 0.0107 1.373 0.0107
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+ NUT C22 CL1 SINGLE n 1.741 0.0100 1.741 0.0100
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+ NUT C29 H2 SINGLE n 1.089 0.0100 0.982 0.0120
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+ NUT C26 H6 SINGLE n 1.089 0.0100 0.978 0.0161
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+ loop_
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+ _chem_comp_angle.atom_id_2
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+ NUT N1 C10 N 114.158 2.45
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+ NUT C10 C9 C5 120.325 1.54
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+ NUT C2 C3 C9 120.540 1.50
225
+ NUT C2 C3 H9 119.707 1.50
226
+ NUT C9 C3 H9 119.753 1.50
227
+ NUT C3 C2 C1 119.865 1.50
228
+ NUT C3 C2 H10 120.061 1.50
229
+ NUT C1 C2 H10 120.074 1.50
230
+ NUT C9 C5 C4 120.686 1.50
231
+ NUT C9 C5 O1 116.811 1.50
232
+ NUT C4 C5 O1 122.503 3.00
233
+ NUT C5 O1 C6 118.386 2.28
234
+ NUT C8 C6 O1 107.975 2.95
235
+ NUT C8 C6 C7 112.490 1.50
236
+ NUT C8 C6 H11 109.438 1.50
237
+ NUT O1 C6 C7 107.975 2.95
238
+ NUT O1 C6 H11 109.471 1.50
239
+ NUT C7 C6 H11 109.438 1.50
240
+ NUT C6 C8 H12 109.624 1.50
241
+ NUT C6 C8 H13 109.624 1.50
242
+ NUT C6 C8 H14 109.624 1.50
243
+ NUT H12 C8 H13 109.425 1.50
244
+ NUT H12 C8 H14 109.425 1.50
245
+ NUT H13 C8 H14 109.425 1.50
246
+ NUT C6 C7 H15 109.624 1.50
247
+ NUT C6 C7 H16 109.624 1.50
248
+ NUT C6 C7 H17 109.624 1.50
249
+ NUT H15 C7 H16 109.425 1.50
250
+ NUT H15 C7 H17 109.425 1.50
251
+ NUT H16 C7 H17 109.425 1.50
252
+ NUT C1 C4 C5 118.813 1.50
253
+ NUT C1 C4 H18 120.358 1.50
254
+ NUT C5 C4 H18 120.829 1.50
255
+ NUT C2 C1 O 119.823 3.00
256
+ NUT C2 C1 C4 120.715 1.50
257
+ NUT O C1 C4 119.463 3.00
258
+ NUT C O C1 117.529 1.50
259
+ NUT O C H19 109.428 1.50
260
+ NUT O C H20 109.428 1.50
261
+ NUT O C H21 109.428 1.50
262
+ NUT H19 C H20 109.509 1.50
263
+ NUT H19 C H21 109.509 1.50
264
+ NUT H20 C H21 109.509 1.50
265
+ NUT C11 C18 N1 103.104 2.01
266
+ NUT C11 C18 C19 114.176 1.50
267
+ NUT C11 C18 H22 109.443 1.50
268
+ NUT N1 C18 C19 113.603 1.92
269
+ NUT N1 C18 H22 109.355 1.60
270
+ NUT C19 C18 H22 108.971 1.50
271
+ NUT C18 C19 C24 120.725 1.50
272
+ NUT C18 C19 C20 120.725 1.50
273
+ NUT C24 C19 C20 118.550 1.50
274
+ NUT C19 C24 C23 121.082 1.50
275
+ NUT C19 C24 H23 119.578 1.50
276
+ NUT C23 C24 H23 119.340 1.50
277
+ NUT C24 C23 C22 119.049 1.50
278
+ NUT C24 C23 H24 120.468 1.50
279
+ NUT C22 C23 H24 120.483 1.50
280
+ NUT C23 C22 C21 121.188 1.50
281
+ NUT C23 C22 CL1 119.406 1.50
282
+ NUT C21 C22 CL1 119.406 1.50
283
+ NUT C20 C21 C22 119.049 1.50
284
+ NUT C20 C21 H25 120.468 1.50
285
+ NUT C22 C21 H25 120.483 1.50
286
+ NUT C19 C20 C21 121.082 1.50
287
+ NUT C19 C20 H26 119.578 1.50
288
+ NUT C21 C20 H26 119.340 1.50
289
+ NUT C18 C11 N 105.224 2.48
290
+ NUT C18 C11 C12 115.644 1.83
291
+ NUT C18 C11 H27 108.340 1.50
292
+ NUT N C11 C12 112.452 1.50
293
+ NUT N C11 H27 108.848 1.50
294
+ NUT C12 C11 H27 108.712 1.50
295
+ NUT C11 N C10 108.378 1.50
296
+ NUT C11 C12 C17 120.725 1.50
297
+ NUT C11 C12 C13 120.725 1.50
298
+ NUT C17 C12 C13 118.550 1.50
299
+ NUT C12 C17 C16 121.082 1.50
300
+ NUT C12 C17 H30 119.578 1.50
301
+ NUT C16 C17 H30 119.340 1.50
302
+ NUT C17 C16 C15 119.049 1.50
303
+ NUT C17 C16 H31 120.468 1.50
304
+ NUT C15 C16 H31 120.483 1.50
305
+ NUT C16 C15 C14 121.188 1.50
306
+ NUT C16 C15 CL 119.406 1.50
307
+ NUT C14 C15 CL 119.406 1.50
308
+ NUT C13 C14 C15 119.049 1.50
309
+ NUT C13 C14 H32 120.468 1.50
310
+ NUT C15 C14 H32 120.483 1.50
311
+ NUT C12 C13 C14 121.082 1.50
312
+ NUT C12 C13 H33 119.578 1.50
313
+ NUT C14 C13 H33 119.340 1.50
314
+ loop_
315
+ _chem_comp_tor.comp_id
316
+ _chem_comp_tor.id
317
+ _chem_comp_tor.atom_id_1
318
+ _chem_comp_tor.atom_id_2
319
+ _chem_comp_tor.atom_id_3
320
+ _chem_comp_tor.atom_id_4
321
+ _chem_comp_tor.value_angle
322
+ _chem_comp_tor.value_angle_esd
323
+ _chem_comp_tor.period
324
+ NUT sp2_sp2_19 N1 C10 C9 C3 180.000 5.0 2
325
+ NUT sp2_sp2_1 N1 C10 N C11 0.000 5.0 2
326
+ NUT const_42 C2 C3 C9 C10 180.000 10.0 2
327
+ NUT const_63 O1 C5 C9 C3 180.000 10.0 2
328
+ NUT const_45 C1 C2 C3 C9 0.000 10.0 2
329
+ NUT const_51 O C1 C2 C3 180.000 10.0 2
330
+ NUT sp2_sp2_25 C9 C5 O1 C6 180.000 5.0 2
331
+ NUT const_58 C1 C4 C5 O1 180.000 10.0 2
332
+ NUT sp3_sp3_32 C8 C6 O1 C5 180.000 10.0 3
333
+ NUT sp3_sp3_23 O1 C6 C8 H12 180.000 10.0 3
334
+ NUT sp3_sp3_35 C8 C6 C7 H15 180.000 10.0 3
335
+ NUT const_55 O C1 C4 C5 180.000 10.0 2
336
+ NUT sp2_sp2_9 O3 C25 N2 C29 0.000 5.0 2
337
+ NUT sp2_sp2_13 O3 C25 N1 C18 0.000 5.0 2
338
+ NUT sp2_sp2_23 C2 C1 O C 180.000 5.0 2
339
+ NUT sp3_sp3_20 H19 C O C1 -60.000 10.0 3
340
+ NUT sp2_sp3_40 C24 C19 C18 C11 150.000 10.0 6
341
+ NUT sp3_sp3_1 N C11 C18 N1 -60.000 10.0 3
342
+ NUT const_23 C18 C19 C24 C23 180.000 10.0 2
343
+ NUT const_71 C18 C19 C20 C21 180.000 10.0 2
344
+ NUT const_25 C22 C23 C24 C19 0.000 10.0 2
345
+ NUT const_31 CL1 C22 C23 C24 180.000 10.0 2
346
+ NUT const_34 C20 C21 C22 CL1 180.000 10.0 2
347
+ NUT const_37 C19 C20 C21 C22 0.000 10.0 2
348
+ NUT sp2_sp3_13 C25 N2 C29 C28 180.000 10.0 6
349
+ NUT sp2_sp3_31 C25 N2 C26 C27 180.000 10.0 6
350
+ NUT sp2_sp3_7 C10 N C11 C18 0.000 10.0 6
351
+ NUT sp2_sp3_34 C17 C12 C11 C18 150.000 10.0 6
352
+ NUT const_sp2_sp2_3 C11 C12 C17 C16 180.000 5.0 2
353
+ NUT const_67 C11 C12 C13 C14 180.000 10.0 2
354
+ NUT const_sp2_sp2_5 C15 C16 C17 C12 0.000 5.0 2
355
+ NUT const_11 CL C15 C16 C17 180.000 10.0 2
356
+ NUT const_14 C13 C14 C15 CL 180.000 10.0 2
357
+ NUT const_17 C12 C13 C14 C15 0.000 10.0 2
358
+ NUT sp2_sp3_19 O2 C28 C29 N2 180.000 10.0 6
359
+ NUT sp2_sp2_5 O2 C28 N3 C27 180.000 5.0 2
360
+ NUT sp2_sp3_22 C28 N3 C27 C26 0.000 10.0 6
361
+ NUT sp3_sp3_10 N2 C26 C27 N3 60.000 10.0 3
362
+ NUT sp2_sp2_16 N C10 N1 C25 180.000 5.0 2
363
+ NUT sp2_sp3_4 C25 N1 C18 C11 180.000 10.0 6
364
+ loop_
365
+ _chem_comp_chir.comp_id
366
+ _chem_comp_chir.id
367
+ _chem_comp_chir.atom_id_centre
368
+ _chem_comp_chir.atom_id_1
369
+ _chem_comp_chir.atom_id_2
370
+ _chem_comp_chir.atom_id_3
371
+ _chem_comp_chir.volume_sign
372
+ NUT chir_1 C6 O1 C8 C7 both
373
+ NUT chir_2 C18 N1 C11 C19 negative
374
+ NUT chir_3 C11 N C18 C12 positive
375
+ loop_
376
+ _chem_comp_plane_atom.comp_id
377
+ _chem_comp_plane_atom.plane_id
378
+ _chem_comp_plane_atom.atom_id
379
+ _chem_comp_plane_atom.dist_esd
380
+ NUT plan-1 C1 0.020
381
+ NUT plan-1 C10 0.020
382
+ NUT plan-1 C2 0.020
383
+ NUT plan-1 C3 0.020
384
+ NUT plan-1 C4 0.020
385
+ NUT plan-1 C5 0.020
386
+ NUT plan-1 C9 0.020
387
+ NUT plan-1 H10 0.020
388
+ NUT plan-1 H18 0.020
389
+ NUT plan-1 H9 0.020
390
+ NUT plan-1 O 0.020
391
+ NUT plan-1 O1 0.020
392
+ NUT plan-2 C18 0.020
393
+ NUT plan-2 C19 0.020
394
+ NUT plan-2 C20 0.020
395
+ NUT plan-2 C21 0.020
396
+ NUT plan-2 C22 0.020
397
+ NUT plan-2 C23 0.020
398
+ NUT plan-2 C24 0.020
399
+ NUT plan-2 CL1 0.020
400
+ NUT plan-2 H23 0.020
401
+ NUT plan-2 H24 0.020
402
+ NUT plan-2 H25 0.020
403
+ NUT plan-2 H26 0.020
404
+ NUT plan-3 C11 0.020
405
+ NUT plan-3 C12 0.020
406
+ NUT plan-3 C13 0.020
407
+ NUT plan-3 C14 0.020
408
+ NUT plan-3 C15 0.020
409
+ NUT plan-3 C16 0.020
410
+ NUT plan-3 C17 0.020
411
+ NUT plan-3 CL 0.020
412
+ NUT plan-3 H30 0.020
413
+ NUT plan-3 H31 0.020
414
+ NUT plan-3 H32 0.020
415
+ NUT plan-3 H33 0.020
416
+ NUT plan-4 C25 0.020
417
+ NUT plan-4 N1 0.020
418
+ NUT plan-4 N2 0.020
419
+ NUT plan-4 O3 0.020
420
+ NUT plan-5 C28 0.020
421
+ NUT plan-5 C29 0.020
422
+ NUT plan-5 N3 0.020
423
+ NUT plan-5 O2 0.020
424
+ NUT plan-6 C27 0.020
425
+ NUT plan-6 C28 0.020
426
+ NUT plan-6 H3 0.020
427
+ NUT plan-6 N3 0.020
428
+ NUT plan-7 C10 0.020
429
+ NUT plan-7 C9 0.020
430
+ NUT plan-7 N 0.020
431
+ NUT plan-7 N1 0.020
432
+ loop_
433
+ _pdbx_chem_comp_descriptor.comp_id
434
+ _pdbx_chem_comp_descriptor.type
435
+ _pdbx_chem_comp_descriptor.program
436
+ _pdbx_chem_comp_descriptor.program_version
437
+ _pdbx_chem_comp_descriptor.descriptor
438
+ NUT SMILES ACDLabs 12.01 O=C5NCCN(C(=O)N3C(=NC(c1ccc(Cl)cc1)C3c2ccc(Cl)cc2)c4ccc(OC)cc4OC(C)C)C5
439
+ NUT InChI InChI 1.03 InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m0/s1
440
+ NUT InChIKey InChI 1.03 BDUHCSBCVGXTJM-WUFINQPMSA-N
441
+ NUT SMILES_CANONICAL CACTVS 3.370 COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5ccc(Cl)cc5
442
+ NUT SMILES CACTVS 3.370 COc1ccc(c(OC(C)C)c1)C2=N[CH]([CH](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5ccc(Cl)cc5
443
+ NUT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(cc4)Cl)c5ccc(cc5)Cl)OC
444
+ NUT SMILES "OpenEye OEToolkits" 1.7.6 CC(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNC(=O)C3)c4ccc(cc4)Cl)c5ccc(cc5)Cl)OC
445
+ loop_
446
+ _pdbx_chem_comp_description_generator.comp_id
447
+ _pdbx_chem_comp_description_generator.program_name
448
+ _pdbx_chem_comp_description_generator.program_version
449
+ _pdbx_chem_comp_description_generator.descriptor
450
+ NUT acedrg 243 "dictionary generator"
451
+ NUT acedrg_database 11 "data source"
452
+ NUT rdkit 2017.03.2 "Chemoinformatics tool"
453
+ NUT refmac5 5.8.0238 "optimization tool"
package/baby-gru/tutorials/legend.html ADDED
@@ -0,0 +1,3 @@
1
+ <p>Cycle number 20</p>
2
+ <p>R factor 0.23</p>
3
+ <p> Residues built: 43</p>