bioroebe 0.10.80

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Files changed (802) hide show
  1. checksums.yaml +7 -0
  2. data/LICENSE.md +428 -0
  3. data/README.md +9280 -0
  4. data/bin/advanced_dotplot +7 -0
  5. data/bin/align_open_reading_frames +12 -0
  6. data/bin/all_positions_of_this_nucleotide +7 -0
  7. data/bin/aminoacid_composition +7 -0
  8. data/bin/aminoacid_frequencies +12 -0
  9. data/bin/aminoacid_substitution +7 -0
  10. data/bin/automatically_rename_this_fasta_file +7 -0
  11. data/bin/base_composition +7 -0
  12. data/bin/batch_create_windows_executables +7 -0
  13. data/bin/biomart_console +11 -0
  14. data/bin/bioroebe +27 -0
  15. data/bin/bioroebe_controller +10 -0
  16. data/bin/bioshell +26 -0
  17. data/bin/blosum_2D_table +12 -0
  18. data/bin/calculate_n50_value +12 -0
  19. data/bin/chunked_display +12 -0
  20. data/bin/codon_frequency +9 -0
  21. data/bin/codon_to_aminoacid +30 -0
  22. data/bin/colourize_this_fasta_sequence +14 -0
  23. data/bin/compact_fasta_file +7 -0
  24. data/bin/complement +7 -0
  25. data/bin/complementary_dna_strand +12 -0
  26. data/bin/complementary_rna_strand +12 -0
  27. data/bin/compseq +7 -0
  28. data/bin/consensus_sequence +17 -0
  29. data/bin/count_AT +12 -0
  30. data/bin/count_GC +12 -0
  31. data/bin/create_random_aminoacids +7 -0
  32. data/bin/decode_this_aminoacid_sequence +20 -0
  33. data/bin/deduce_aminoacid_sequence +13 -0
  34. data/bin/deduce_most_likely_aminoacid_sequence +7 -0
  35. data/bin/display_aminoacid_table +12 -0
  36. data/bin/display_open_reading_frames +7 -0
  37. data/bin/dna_to_aminoacid_sequence +7 -0
  38. data/bin/dna_to_rna +7 -0
  39. data/bin/downcase_chunked_display +12 -0
  40. data/bin/download_this_pdb +7 -0
  41. data/bin/fasta_index +7 -0
  42. data/bin/fetch_data_from_uniprot +12 -0
  43. data/bin/filter_away_invalid_nucleotides +12 -0
  44. data/bin/find_substring +19 -0
  45. data/bin/genbank_to_fasta +7 -0
  46. data/bin/hamming_distance +12 -0
  47. data/bin/input_as_dna +12 -0
  48. data/bin/is_palindrome +13 -0
  49. data/bin/leading_five_prime +7 -0
  50. data/bin/levensthein +7 -0
  51. data/bin/longest_ORF +14 -0
  52. data/bin/longest_substring +12 -0
  53. data/bin/n_stop_codons_in_this_sequence +15 -0
  54. data/bin/open_reading_frames +14 -0
  55. data/bin/overwrite_fasta_header +7 -0
  56. data/bin/palindrome_2D_structure +7 -0
  57. data/bin/palindrome_generator +7 -0
  58. data/bin/parse_fasta +7 -0
  59. data/bin/partner_nucleotide +9 -0
  60. data/bin/possible_codons_for_this_aminoacid +12 -0
  61. data/bin/random_dna_sequence +12 -0
  62. data/bin/random_sequence +12 -0
  63. data/bin/raw_hamming_distance +12 -0
  64. data/bin/return_longest_substring_via_LCS_algorithm +7 -0
  65. data/bin/reverse_complement +7 -0
  66. data/bin/reverse_sequence +7 -0
  67. data/bin/ruler +12 -0
  68. data/bin/scan_this_input_for_startcodons +12 -0
  69. data/bin/short_aminoacid_letter_from_long_aminoacid_name +7 -0
  70. data/bin/show_atomic_composition +7 -0
  71. data/bin/show_codon_usage +12 -0
  72. data/bin/show_fasta_header +7 -0
  73. data/bin/show_nucleotide_sequence +7 -0
  74. data/bin/show_this_codon_table +7 -0
  75. data/bin/show_this_dna_sequence +7 -0
  76. data/bin/showorf +14 -0
  77. data/bin/simplify_fasta +7 -0
  78. data/bin/sort_aminoacid_based_on_its_hydrophobicity +7 -0
  79. data/bin/split_this_fasta_file_into_chromosomes +7 -0
  80. data/bin/strict_filter_away_invalid_aminoacids +7 -0
  81. data/bin/taxonomy +63 -0
  82. data/bin/three_to_one +7 -0
  83. data/bin/to_rna +7 -0
  84. data/bin/trailing_three_prime +7 -0
  85. data/bin/trypsin_digest +7 -0
  86. data/bin/upcase_this_aminoacid_sequence_and_remove_numbers +7 -0
  87. data/bioroebe.gemspec +97 -0
  88. data/doc/IUPAC_aminoacids_code.md +36 -0
  89. data/doc/IUPAC_nucleotide_code.md +19 -0
  90. data/doc/README.gen +9237 -0
  91. data/doc/blosum.md +5 -0
  92. data/doc/compatibility/BIO_PHP.md +37 -0
  93. data/doc/compatibility/README.md +3 -0
  94. data/doc/compatibility/emboss.md +56 -0
  95. data/doc/extensive_usage_example.md +35 -0
  96. data/doc/german_names_for_the_aminoacids.md +27 -0
  97. data/doc/instructions_for_the_taxonomy_subproject.md +504 -0
  98. data/doc/legacy_paths.md +9 -0
  99. data/doc/pdb_ATOM_entry.md +33 -0
  100. data/doc/quality_control/README.md +2 -0
  101. data/doc/quality_control/commandline_applications.md +13 -0
  102. data/doc/resources.md +23 -0
  103. data/doc/setup.rb +1655 -0
  104. data/doc/statistics/statistics.md +41 -0
  105. data/doc/todo/README.md +5 -0
  106. data/doc/todo/bioroebe_GUI_todo.md +15 -0
  107. data/doc/todo/bioroebe_todo.md +2823 -0
  108. data/doc/using_biomart.md +258 -0
  109. data/html/test.html +144 -0
  110. data/lib/bioroebe/aminoacids/aminoacid_substitution.rb +118 -0
  111. data/lib/bioroebe/aminoacids/aminoacids_mass_table.rb +118 -0
  112. data/lib/bioroebe/aminoacids/codon_percentage.rb +189 -0
  113. data/lib/bioroebe/aminoacids/colourize_hydrophilic_and_hydrophobic_aminoacids.rb +110 -0
  114. data/lib/bioroebe/aminoacids/create_random_aminoacids.rb +221 -0
  115. data/lib/bioroebe/aminoacids/deduce_aminoacid_sequence.rb +460 -0
  116. data/lib/bioroebe/aminoacids/display_aminoacid_table.rb +231 -0
  117. data/lib/bioroebe/aminoacids/show_hydrophobicity.rb +184 -0
  118. data/lib/bioroebe/annotations/README.md +2 -0
  119. data/lib/bioroebe/annotations/create_annotation_format.rb +208 -0
  120. data/lib/bioroebe/autoinclude.rb +7 -0
  121. data/lib/bioroebe/base/base.rb +35 -0
  122. data/lib/bioroebe/base/colours.rb +14 -0
  123. data/lib/bioroebe/base/colours_for_base/colours_for_base.rb +275 -0
  124. data/lib/bioroebe/base/commandline_application/README.md +7 -0
  125. data/lib/bioroebe/base/commandline_application/aminoacids.rb +33 -0
  126. data/lib/bioroebe/base/commandline_application/commandline_application.rb +37 -0
  127. data/lib/bioroebe/base/commandline_application/commandline_arguments.rb +144 -0
  128. data/lib/bioroebe/base/commandline_application/directory.rb +33 -0
  129. data/lib/bioroebe/base/commandline_application/extract.rb +22 -0
  130. data/lib/bioroebe/base/commandline_application/misc.rb +485 -0
  131. data/lib/bioroebe/base/commandline_application/opn.rb +47 -0
  132. data/lib/bioroebe/base/commandline_application/reset.rb +40 -0
  133. data/lib/bioroebe/base/commandline_application/warnings.rb +36 -0
  134. data/lib/bioroebe/base/commandline_application/write_what_into.rb +29 -0
  135. data/lib/bioroebe/base/initialize.rb +18 -0
  136. data/lib/bioroebe/base/misc.rb +94 -0
  137. data/lib/bioroebe/base/namespace.rb +16 -0
  138. data/lib/bioroebe/base/prototype/README.md +12 -0
  139. data/lib/bioroebe/base/prototype/e_and_ee.rb +24 -0
  140. data/lib/bioroebe/base/prototype/misc.rb +108 -0
  141. data/lib/bioroebe/base/prototype/mkdir.rb +20 -0
  142. data/lib/bioroebe/base/prototype/prototype.rb +21 -0
  143. data/lib/bioroebe/base/prototype/reset.rb +26 -0
  144. data/lib/bioroebe/base/reset.rb +11 -0
  145. data/lib/bioroebe/biomart/LICENSE.md +27 -0
  146. data/lib/bioroebe/biomart/attribute.rb +77 -0
  147. data/lib/bioroebe/biomart/biomart.rb +227 -0
  148. data/lib/bioroebe/biomart/database.rb +128 -0
  149. data/lib/bioroebe/biomart/dataset.rb +572 -0
  150. data/lib/bioroebe/biomart/filter.rb +97 -0
  151. data/lib/bioroebe/biomart/server.rb +152 -0
  152. data/lib/bioroebe/blosum/blosum.rb +88 -0
  153. data/lib/bioroebe/calculate/calculate_blosum_score.rb +145 -0
  154. data/lib/bioroebe/calculate/calculate_gc_content.rb +301 -0
  155. data/lib/bioroebe/calculate/calculate_levensthein_distance.rb +100 -0
  156. data/lib/bioroebe/calculate/calculate_melting_temperature.rb +398 -0
  157. data/lib/bioroebe/calculate/calculate_melting_temperature_for_more_than_thirteen_nucleotides.rb +304 -0
  158. data/lib/bioroebe/calculate/calculate_the_position_specific_scoring_matrix.rb +166 -0
  159. data/lib/bioroebe/cell/README.md +1 -0
  160. data/lib/bioroebe/cell/cell.rb +63 -0
  161. data/lib/bioroebe/cleave_and_digest/README.md +2 -0
  162. data/lib/bioroebe/cleave_and_digest/cleave.rb +80 -0
  163. data/lib/bioroebe/cleave_and_digest/digestion.rb +75 -0
  164. data/lib/bioroebe/cleave_and_digest/trypsin.rb +192 -0
  165. data/lib/bioroebe/codon_tables/README.md +9 -0
  166. data/lib/bioroebe/codon_tables/frequencies/287_Pseudomonas_aeruginosa.yml +101 -0
  167. data/lib/bioroebe/codon_tables/frequencies/3702_Arabidopsis_thaliana.yml +77 -0
  168. data/lib/bioroebe/codon_tables/frequencies/4932_Saccharomyces_cerevisiae.yml +103 -0
  169. data/lib/bioroebe/codon_tables/frequencies/7227_Drosophila_melanogaster.yml +71 -0
  170. data/lib/bioroebe/codon_tables/frequencies/83333_Escherichia_coli_K12.yml +103 -0
  171. data/lib/bioroebe/codon_tables/frequencies/9606_Homo_sapiens.yml +123 -0
  172. data/lib/bioroebe/codon_tables/frequencies/9685_Felis_catus.yml +78 -0
  173. data/lib/bioroebe/codon_tables/frequencies/README.md +10 -0
  174. data/lib/bioroebe/codon_tables/frequencies/parse_frequency_table.rb +337 -0
  175. data/lib/bioroebe/codons/README.md +28 -0
  176. data/lib/bioroebe/codons/codon_table.rb +416 -0
  177. data/lib/bioroebe/codons/codon_tables.rb +123 -0
  178. data/lib/bioroebe/codons/codons.rb +517 -0
  179. data/lib/bioroebe/codons/convert_this_codon_to_that_aminoacid.rb +102 -0
  180. data/lib/bioroebe/codons/detect_minimal_codon.rb +180 -0
  181. data/lib/bioroebe/codons/determine_optimal_codons.rb +74 -0
  182. data/lib/bioroebe/codons/possible_codons_for_this_aminoacid.rb +380 -0
  183. data/lib/bioroebe/codons/sanitize_codon_frequency.rb +144 -0
  184. data/lib/bioroebe/codons/show_codon_tables.rb +130 -0
  185. data/lib/bioroebe/codons/show_codon_usage.rb +197 -0
  186. data/lib/bioroebe/codons/show_this_codon_table.rb +573 -0
  187. data/lib/bioroebe/codons/start_codons.rb +105 -0
  188. data/lib/bioroebe/colours/colour_schemes/README.md +10 -0
  189. data/lib/bioroebe/colours/colour_schemes/array_available_colour_schemes.rb +38 -0
  190. data/lib/bioroebe/colours/colour_schemes/buried.rb +70 -0
  191. data/lib/bioroebe/colours/colour_schemes/colour_scheme.rb +101 -0
  192. data/lib/bioroebe/colours/colour_schemes/colour_scheme_demo.rb +262 -0
  193. data/lib/bioroebe/colours/colour_schemes/helix.rb +65 -0
  194. data/lib/bioroebe/colours/colour_schemes/hydropathy.rb +70 -0
  195. data/lib/bioroebe/colours/colour_schemes/nucleotide.rb +47 -0
  196. data/lib/bioroebe/colours/colour_schemes/score.rb +112 -0
  197. data/lib/bioroebe/colours/colour_schemes/simple.rb +42 -0
  198. data/lib/bioroebe/colours/colour_schemes/strand.rb +65 -0
  199. data/lib/bioroebe/colours/colour_schemes/taylor.rb +58 -0
  200. data/lib/bioroebe/colours/colour_schemes/turn.rb +65 -0
  201. data/lib/bioroebe/colours/colour_schemes/zappo.rb +59 -0
  202. data/lib/bioroebe/colours/colourize_sequence.rb +262 -0
  203. data/lib/bioroebe/colours/colours.rb +119 -0
  204. data/lib/bioroebe/colours/misc_colours.rb +80 -0
  205. data/lib/bioroebe/colours/rev.rb +41 -0
  206. data/lib/bioroebe/colours/sdir.rb +21 -0
  207. data/lib/bioroebe/colours/sfancy.rb +21 -0
  208. data/lib/bioroebe/colours/sfile.rb +21 -0
  209. data/lib/bioroebe/colours/simp.rb +21 -0
  210. data/lib/bioroebe/colours/swarn.rb +29 -0
  211. data/lib/bioroebe/colours/use_colours.rb +27 -0
  212. data/lib/bioroebe/configuration/configuration.rb +114 -0
  213. data/lib/bioroebe/configuration/constants.rb +35 -0
  214. data/lib/bioroebe/constants/GUIs.rb +79 -0
  215. data/lib/bioroebe/constants/aminoacids_and_proteins.rb +146 -0
  216. data/lib/bioroebe/constants/base_directory.rb +120 -0
  217. data/lib/bioroebe/constants/carriage_return.rb +14 -0
  218. data/lib/bioroebe/constants/codon_tables.rb +77 -0
  219. data/lib/bioroebe/constants/database_constants.rb +107 -0
  220. data/lib/bioroebe/constants/files_and_directories.rb +579 -0
  221. data/lib/bioroebe/constants/misc.rb +189 -0
  222. data/lib/bioroebe/constants/newline.rb +14 -0
  223. data/lib/bioroebe/constants/nucleotides.rb +114 -0
  224. data/lib/bioroebe/constants/regex.rb +28 -0
  225. data/lib/bioroebe/constants/roebe.rb +38 -0
  226. data/lib/bioroebe/constants/row_terminator.rb +16 -0
  227. data/lib/bioroebe/constants/tabulator.rb +14 -0
  228. data/lib/bioroebe/constants/unicode.rb +12 -0
  229. data/lib/bioroebe/constants/urls.rb +50 -0
  230. data/lib/bioroebe/conversions/README.md +3 -0
  231. data/lib/bioroebe/conversions/convert_aminoacid_to_dna.rb +298 -0
  232. data/lib/bioroebe/conversions/dna_to_aminoacid_sequence.rb +569 -0
  233. data/lib/bioroebe/count/README.md +1 -0
  234. data/lib/bioroebe/count/count_amount_of_aminoacids.rb +352 -0
  235. data/lib/bioroebe/count/count_amount_of_nucleotides.rb +491 -0
  236. data/lib/bioroebe/count/count_at.rb +39 -0
  237. data/lib/bioroebe/count/count_gc.rb +43 -0
  238. data/lib/bioroebe/css/README.md +5 -0
  239. data/lib/bioroebe/css/project.css +121 -0
  240. data/lib/bioroebe/data/README.md +10 -0
  241. data/lib/bioroebe/data/bam/README.md +1 -0
  242. data/lib/bioroebe/data/data.txt +192 -0
  243. data/lib/bioroebe/data/fasta/GFP_mutant_3_coding_sequence.fasta +12 -0
  244. data/lib/bioroebe/data/fasta/alu_elements.fasta +42 -0
  245. data/lib/bioroebe/data/fasta/lady_slippers_orchid.fasta +1197 -0
  246. data/lib/bioroebe/data/fasta/loxP.fasta +2 -0
  247. data/lib/bioroebe/data/fasta/ls_orchid.fasta +1197 -0
  248. data/lib/bioroebe/data/fasta/pax6_in_mouse.fasta +1 -0
  249. data/lib/bioroebe/data/fasta/test.fasta +7 -0
  250. data/lib/bioroebe/data/fasta/test_DNA.fasta +1 -0
  251. data/lib/bioroebe/data/fastq/fastq_example_file.fastq +32 -0
  252. data/lib/bioroebe/data/fastq/fastq_example_file_SP1.fastq +1000 -0
  253. data/lib/bioroebe/data/fastq/one_random_fastq_entry.fastq +4 -0
  254. data/lib/bioroebe/data/genbank/sample_file.genbank +15 -0
  255. data/lib/bioroebe/data/genbank/standard.fasta +3 -0
  256. data/lib/bioroebe/data/gff/Escherichia_coli_K12_plasmid_F_DNA_NC_002483.1.gff3 +345 -0
  257. data/lib/bioroebe/data/gff/sample.gff +2 -0
  258. data/lib/bioroebe/data/gff/test_gene.gff +4 -0
  259. data/lib/bioroebe/data/gff/transcripts.gff +16 -0
  260. data/lib/bioroebe/data/gtf/README.md +1 -0
  261. data/lib/bioroebe/data/json/example_config.json +48 -0
  262. data/lib/bioroebe/data/pdb/1VII.pdb +754 -0
  263. data/lib/bioroebe/data/pdb/ala_phe_ala.pdb +228 -0
  264. data/lib/bioroebe/data/pdb/rcsb_pdb_1VII.fasta +2 -0
  265. data/lib/bioroebe/data/phylip/README.md +11 -0
  266. data/lib/bioroebe/data/phylip/example.phylip +7 -0
  267. data/lib/bioroebe/data/svg/example.svg +301 -0
  268. data/lib/bioroebe/databases/README.md +1 -0
  269. data/lib/bioroebe/databases/download_taxonomy_database.rb +102 -0
  270. data/lib/bioroebe/dotplots/README.md +5 -0
  271. data/lib/bioroebe/dotplots/advanced_dotplot.rb +256 -0
  272. data/lib/bioroebe/dotplots/dotplot.rb +184 -0
  273. data/lib/bioroebe/electron_microscopy/coordinate_analyzer.rb +191 -0
  274. data/lib/bioroebe/electron_microscopy/fix_pos_file.rb +102 -0
  275. data/lib/bioroebe/electron_microscopy/generate_em2em_file.rb +122 -0
  276. data/lib/bioroebe/electron_microscopy/parse_coordinates.rb +197 -0
  277. data/lib/bioroebe/electron_microscopy/read_file_xmd.rb +282 -0
  278. data/lib/bioroebe/electron_microscopy/simple_star_file_generator.rb +131 -0
  279. data/lib/bioroebe/encoding/README.md +2 -0
  280. data/lib/bioroebe/encoding/encoding.rb +45 -0
  281. data/lib/bioroebe/enzymes/README.md +2 -0
  282. data/lib/bioroebe/enzymes/has_this_restriction_enzyme.rb +46 -0
  283. data/lib/bioroebe/enzymes/restriction_enzyme.rb +200 -0
  284. data/lib/bioroebe/enzymes/restriction_enzymes_file.rb +72 -0
  285. data/lib/bioroebe/enzymes/return_restriction_enzyme_sequence_and_cut_position.rb +80 -0
  286. data/lib/bioroebe/enzymes/return_sequence_that_is_cut_via_restriction_enzyme.rb +65 -0
  287. data/lib/bioroebe/enzymes/show_restriction_enzymes.rb +119 -0
  288. data/lib/bioroebe/exceptions/README.md +2 -0
  289. data/lib/bioroebe/exceptions/exceptions.rb +17 -0
  290. data/lib/bioroebe/ext/LICENCE.md +5 -0
  291. data/lib/bioroebe/ext/README.md +7 -0
  292. data/lib/bioroebe/ext/main.cpp +45 -0
  293. data/lib/bioroebe/ext/nucleotide.cpp +24 -0
  294. data/lib/bioroebe/ext/nussinov_algorithm.cpp +348 -0
  295. data/lib/bioroebe/ext/sequence +0 -0
  296. data/lib/bioroebe/ext/sequence.cpp +162 -0
  297. data/lib/bioroebe/fasta_and_fastq/README.md +6 -0
  298. data/lib/bioroebe/fasta_and_fastq/autocorrect_the_name_of_this_fasta_file.rb +88 -0
  299. data/lib/bioroebe/fasta_and_fastq/compact_fasta_file/compact_fasta_file.rb +151 -0
  300. data/lib/bioroebe/fasta_and_fastq/display_how_many_fasta_entries_are_in_this_directory.rb +111 -0
  301. data/lib/bioroebe/fasta_and_fastq/download_fasta.rb +248 -0
  302. data/lib/bioroebe/fasta_and_fastq/fasta_defline/README.md +2 -0
  303. data/lib/bioroebe/fasta_and_fastq/fasta_defline/fasta_defline.rb +113 -0
  304. data/lib/bioroebe/fasta_and_fastq/fasta_parser.rb +167 -0
  305. data/lib/bioroebe/fasta_and_fastq/fastq_format_explainer.rb +131 -0
  306. data/lib/bioroebe/fasta_and_fastq/length_modifier/length_modifier.rb +87 -0
  307. data/lib/bioroebe/fasta_and_fastq/parse_fasta/constants.rb +50 -0
  308. data/lib/bioroebe/fasta_and_fastq/parse_fasta/initialize.rb +86 -0
  309. data/lib/bioroebe/fasta_and_fastq/parse_fasta/menu.rb +117 -0
  310. data/lib/bioroebe/fasta_and_fastq/parse_fasta/misc.rb +981 -0
  311. data/lib/bioroebe/fasta_and_fastq/parse_fasta/parse_fasta.rb +27 -0
  312. data/lib/bioroebe/fasta_and_fastq/parse_fasta/report.rb +156 -0
  313. data/lib/bioroebe/fasta_and_fastq/parse_fasta/reset.rb +128 -0
  314. data/lib/bioroebe/fasta_and_fastq/parse_fasta/run.rb +20 -0
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data/lib/bioroebe/data/pdb/1VII.pdb ADDED
@@ -0,0 +1,754 @@
1
+ HEADER ACTIN BINDING 15-JAN-97 1VII
2
+ TITLE THERMOSTABLE SUBDOMAIN FROM CHICKEN VILLIN HEADPIECE, NMR,
3
+ TITLE 2 MINIMIZED AVERAGE STRUCTURE
4
+ COMPND MOL_ID: 1;
5
+ COMPND 2 MOLECULE: VILLIN;
6
+ COMPND 3 CHAIN: A;
7
+ COMPND 4 FRAGMENT: THERMOSTABLE SUBDOMAIN;
8
+ COMPND 5 SYNONYM: HP-36, R42-76;
9
+ COMPND 6 ENGINEERED: YES
10
+ SOURCE MOL_ID: 1;
11
+ SOURCE 2 ORGANISM_SCIENTIFIC: GALLUS GALLUS;
12
+ SOURCE 3 ORGANISM_COMMON: CHICKEN;
13
+ SOURCE 4 ORGANISM_TAXID: 9031;
14
+ SOURCE 5 ORGAN: INTESTINE;
15
+ SOURCE 6 TISSUE: EPITHELIUM;
16
+ SOURCE 7 CELL: EPITHELIAL;
17
+ SOURCE 8 CELLULAR_LOCATION: MICROVILLI;
18
+ SOURCE 9 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21;
19
+ SOURCE 10 EXPRESSION_SYSTEM_TAXID: 511693;
20
+ SOURCE 11 EXPRESSION_SYSTEM_STRAIN: BL21;
21
+ SOURCE 12 EXPRESSION_SYSTEM_CELLULAR_LOCATION: CYTOPLASM;
22
+ SOURCE 13 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
23
+ SOURCE 14 EXPRESSION_SYSTEM_PLASMID: PVHP42-76B
24
+ KEYWDS ACTIN BINDING, 3 HELIX MOTIF, THERMOSTABLE SUBDOMAIN
25
+ EXPDTA SOLUTION NMR
26
+ AUTHOR C.J.MCKNIGHT
27
+ REVDAT 3 24-FEB-09 1VII 1 VERSN
28
+ REVDAT 2 01-APR-03 1VII 1 JRNL
29
+ REVDAT 1 12-AUG-97 1VII 0
30
+ JRNL AUTH C.J.MCKNIGHT,P.T.MATSUDAIRA,P.S.KIM
31
+ JRNL TITL NMR STRUCTURE OF THE 35-RESIDUE VILLIN HEADPIECE
32
+ JRNL TITL 2 SUBDOMAIN.
33
+ JRNL REF NAT.STRUCT.BIOL. V. 4 180 1997
34
+ JRNL REFN ISSN 1072-8368
35
+ JRNL PMID 9164455
36
+ JRNL DOI 10.1038/NSB0397-180
37
+ REMARK 1
38
+ REMARK 1 REFERENCE 1
39
+ REMARK 1 AUTH C.J.MCKNIGHT,D.S.DOERING,P.T.MATSUDAIRA,P.S.KIM
40
+ REMARK 1 TITL A THERMOSTABLE 35-RESIDUE SUBDOMAIN WITHIN VILLIN
41
+ REMARK 1 TITL 2 HEADPIECE
42
+ REMARK 1 REF J.MOL.BIOL. V. 260 126 1996
43
+ REMARK 1 REFN ISSN 0022-2836
44
+ REMARK 2
45
+ REMARK 2 RESOLUTION. NOT APPLICABLE.
46
+ REMARK 3
47
+ REMARK 3 REFINEMENT.
48
+ REMARK 3 PROGRAM : X-PLOR
49
+ REMARK 3 AUTHORS : BRUNGER
50
+ REMARK 3
51
+ REMARK 3 OTHER REFINEMENT REMARKS: THE X-PLOR (R6)1/6 NOE POTENTIAL WAS
52
+ REMARK 3 USED FOR NOE'S INVOLVING NON-STEREOSPECIFICALLY ASSIGNED
53
+ REMARK 3 METHYL, METHYLENE, AND AROMATIC PROTONS. NO ATTRACTIVE
54
+ REMARK 3 POTENTIALS WERE USED IN CALCULATING THE STRUCTURES. THE VAN
55
+ REMARK 3 DER WAALS CUTOFF USED FOR THE X-PLOR REPEL FUNCTION WAS 0.75
56
+ REMARK 3 ANGSTROMS. AFTER DISTANCE GEOMETRY AND REGULARIZATION, EACH
57
+ REMARK 3 STRUCTURE WAS SUBJECTED TO ONE ROUND OF SIMULATED ANNEALING
58
+ REMARK 3 FROM 2000K TO 100K OVER 2000 STEPS. THIS IS THE AVERAGE OF 29
59
+ REMARK 3 STRUCTURES MINIMIZED USING ONLY REPULSIVE POTENTIALS.
60
+ REMARK 4
61
+ REMARK 4 1VII COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
62
+ REMARK 100
63
+ REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
64
+ REMARK 210
65
+ REMARK 210 EXPERIMENTAL DETAILS
66
+ REMARK 210 EXPERIMENT TYPE : NMR
67
+ REMARK 210 TEMPERATURE (KELVIN) : 303
68
+ REMARK 210 PH : 3.7
69
+ REMARK 210 IONIC STRENGTH : NULL
70
+ REMARK 210 PRESSURE : NULL
71
+ REMARK 210 SAMPLE CONTENTS : NULL
72
+ REMARK 210
73
+ REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY, CLEANTOCSY, DQFCOSY,
74
+ REMARK 210 HSQC, ECOSY, HMQCJ
75
+ REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
76
+ REMARK 210 SPECTROMETER MODEL : AMX500
77
+ REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
78
+ REMARK 210
79
+ REMARK 210 STRUCTURE DETERMINATION.
80
+ REMARK 210 SOFTWARE USED : X-PLOR
81
+ REMARK 210 METHOD USED : DISTANCE GEOMETRY SIMULATED
82
+ REMARK 210 ANNEALING
83
+ REMARK 210
84
+ REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
85
+ REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
86
+ REMARK 210 CONFORMERS, SELECTION CRITERIA : NO NOE VIOLATIONS > 0.4
87
+ REMARK 210 ANGSTROMS, NO ANGLE VIOLATION
88
+ REMARK 210 > 5 DEG
89
+ REMARK 210
90
+ REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
91
+ REMARK 210
92
+ REMARK 210 REMARK: NULL
93
+ REMARK 215
94
+ REMARK 215 NMR STUDY
95
+ REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION
96
+ REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT
97
+ REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON
98
+ REMARK 215 THESE RECORDS ARE MEANINGLESS.
99
+ REMARK 500
100
+ REMARK 500 GEOMETRY AND STEREOCHEMISTRY
101
+ REMARK 500 SUBTOPIC: CLOSE CONTACTS
102
+ REMARK 500
103
+ REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.
104
+ REMARK 500
105
+ REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE
106
+ REMARK 500 O LYS A 70 O LYS A 73 2.10
107
+ REMARK 500
108
+ REMARK 500 REMARK: NULL
109
+ REMARK 500
110
+ REMARK 500 GEOMETRY AND STEREOCHEMISTRY
111
+ REMARK 500 SUBTOPIC: TORSION ANGLES
112
+ REMARK 500
113
+ REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
114
+ REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
115
+ REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
116
+ REMARK 500
117
+ REMARK 500 STANDARD TABLE:
118
+ REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
119
+ REMARK 500
120
+ REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
121
+ REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
122
+ REMARK 500
123
+ REMARK 500 M RES CSSEQI PSI PHI
124
+ REMARK 500 ASP A 44 -75.64 -33.48
125
+ REMARK 500 ALA A 49 39.36 -79.38
126
+ REMARK 500 VAL A 50 -78.92 -140.77
127
+ REMARK 500 PHE A 51 -72.80 -79.65
128
+ REMARK 500 MET A 53 -121.66 -90.62
129
+ REMARK 500 GLN A 66 -77.13 -68.88
130
+ REMARK 500 GLN A 67 -36.61 -37.79
131
+ REMARK 500 ASN A 68 -73.49 -67.77
132
+ REMARK 500 LYS A 70 -80.30 -71.10
133
+ REMARK 500
134
+ REMARK 500 REMARK: NULL
135
+ REMARK 800
136
+ REMARK 800 SITE
137
+ REMARK 800 SITE_IDENTIFIER: ABR
138
+ REMARK 800 EVIDENCE_CODE: UNKNOWN
139
+ REMARK 800 SITE_DESCRIPTION: RESIDUES IMPLICATED IN ACTIN BINDING.
140
+ DBREF 1VII A 42 76 UNP P02640 VILI_CHICK 792 826
141
+ SEQRES 1 A 36 MET LEU SER ASP GLU ASP PHE LYS ALA VAL PHE GLY MET
142
+ SEQRES 2 A 36 THR ARG SER ALA PHE ALA ASN LEU PRO LEU TRP LYS GLN
143
+ SEQRES 3 A 36 GLN ASN LEU LYS LYS GLU LYS GLY LEU PHE
144
+ HELIX 1 1 ASP A 44 LYS A 48 1 5
145
+ HELIX 2 2 ARG A 55 PHE A 58 1 4
146
+ HELIX 3 3 LEU A 63 GLU A 72 1 10
147
+ SITE 1 ABR 7 LYS A 65 LYS A 70 LYS A 71 GLU A 72
148
+ SITE 2 ABR 7 LYS A 73 LEU A 75 PHE A 76
149
+ CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1
150
+ ORIGX1 1.000000 0.000000 0.000000 0.00000
151
+ ORIGX2 0.000000 1.000000 0.000000 0.00000
152
+ ORIGX3 0.000000 0.000000 1.000000 0.00000
153
+ SCALE1 1.000000 0.000000 0.000000 0.00000
154
+ SCALE2 0.000000 1.000000 0.000000 0.00000
155
+ SCALE3 0.000000 0.000000 1.000000 0.00000
156
+ ATOM 1 N MET A 41 1.177 -10.035 -3.493 1.00 2.04 N
157
+ ATOM 2 CA MET A 41 0.292 -8.839 -3.377 1.00 1.55 C
158
+ ATOM 3 C MET A 41 -0.488 -8.912 -2.063 1.00 1.22 C
159
+ ATOM 4 O MET A 41 -1.039 -9.937 -1.709 1.00 1.32 O
160
+ ATOM 5 CB MET A 41 -0.674 -8.793 -4.565 1.00 1.98 C
161
+ ATOM 6 CG MET A 41 -0.091 -7.889 -5.657 1.00 2.27 C
162
+ ATOM 7 SD MET A 41 -0.153 -8.747 -7.255 1.00 3.04 S
163
+ ATOM 8 CE MET A 41 -0.971 -7.432 -8.193 1.00 3.78 C
164
+ ATOM 9 H1 MET A 41 0.835 -10.784 -2.856 1.00 2.30 H
165
+ ATOM 10 H2 MET A 41 1.166 -10.381 -4.475 1.00 2.37 H
166
+ ATOM 11 H3 MET A 41 2.149 -9.775 -3.227 1.00 2.53 H
167
+ ATOM 12 HA MET A 41 0.900 -7.946 -3.376 1.00 1.67 H
168
+ ATOM 13 HB2 MET A 41 -0.814 -9.790 -4.956 1.00 2.45 H
169
+ ATOM 14 HB3 MET A 41 -1.623 -8.395 -4.242 1.00 2.38 H
170
+ ATOM 15 HG2 MET A 41 -0.664 -6.978 -5.716 1.00 2.70 H
171
+ ATOM 16 HG3 MET A 41 0.934 -7.651 -5.412 1.00 2.55 H
172
+ ATOM 17 HE1 MET A 41 -0.619 -6.471 -7.850 1.00 4.27 H
173
+ ATOM 18 HE2 MET A 41 -0.742 -7.544 -9.243 1.00 4.03 H
174
+ ATOM 19 HE3 MET A 41 -2.038 -7.498 -8.043 1.00 4.05 H
175
+ ATOM 20 N LEU A 42 -0.523 -7.832 -1.331 1.00 1.00 N
176
+ ATOM 21 CA LEU A 42 -1.241 -7.824 -0.028 1.00 0.81 C
177
+ ATOM 22 C LEU A 42 -2.736 -8.045 -0.241 1.00 0.80 C
178
+ ATOM 23 O LEU A 42 -3.467 -7.134 -0.574 1.00 0.93 O
179
+ ATOM 24 CB LEU A 42 -1.019 -6.479 0.660 1.00 0.81 C
180
+ ATOM 25 CG LEU A 42 -0.044 -6.671 1.819 1.00 0.91 C
181
+ ATOM 26 CD1 LEU A 42 1.375 -6.825 1.270 1.00 1.27 C
182
+ ATOM 27 CD2 LEU A 42 -0.107 -5.458 2.749 1.00 1.25 C
183
+ ATOM 28 H LEU A 42 -0.060 -7.024 -1.632 1.00 1.12 H
184
+ ATOM 29 HA LEU A 42 -0.852 -8.611 0.598 1.00 0.97 H
185
+ ATOM 30 HB2 LEU A 42 -0.605 -5.774 -0.049 1.00 1.24 H
186
+ ATOM 31 HB3 LEU A 42 -1.957 -6.102 1.037 1.00 1.12 H
187
+ ATOM 32 HG LEU A 42 -0.315 -7.561 2.366 1.00 1.26 H
188
+ ATOM 33 HD11 LEU A 42 1.380 -7.567 0.487 1.00 1.77 H
189
+ ATOM 34 HD12 LEU A 42 1.712 -5.881 0.872 1.00 1.84 H
190
+ ATOM 35 HD13 LEU A 42 2.036 -7.137 2.067 1.00 1.44 H
191
+ ATOM 36 HD21 LEU A 42 -0.826 -4.747 2.369 1.00 1.74 H
192
+ ATOM 37 HD22 LEU A 42 -0.404 -5.776 3.736 1.00 1.73 H
193
+ ATOM 38 HD23 LEU A 42 0.865 -4.994 2.798 1.00 1.71 H
194
+ ATOM 39 N SER A 43 -3.200 -9.245 -0.031 1.00 0.90 N
195
+ ATOM 40 CA SER A 43 -4.651 -9.514 -0.199 1.00 1.03 C
196
+ ATOM 41 C SER A 43 -5.409 -8.677 0.829 1.00 0.94 C
197
+ ATOM 42 O SER A 43 -4.872 -8.326 1.858 1.00 1.10 O
198
+ ATOM 43 CB SER A 43 -4.927 -10.999 0.040 1.00 1.27 C
199
+ ATOM 44 OG SER A 43 -3.870 -11.553 0.812 1.00 1.93 O
200
+ ATOM 45 H SER A 43 -2.597 -9.963 0.253 1.00 1.02 H
201
+ ATOM 46 HA SER A 43 -4.963 -9.238 -1.196 1.00 1.12 H
202
+ ATOM 47 HB2 SER A 43 -5.860 -11.114 0.575 1.00 1.57 H
203
+ ATOM 48 HB3 SER A 43 -4.994 -11.511 -0.912 1.00 1.74 H
204
+ ATOM 49 HG SER A 43 -4.087 -12.468 1.000 1.00 2.35 H
205
+ ATOM 50 N ASP A 44 -6.640 -8.346 0.567 1.00 0.84 N
206
+ ATOM 51 CA ASP A 44 -7.413 -7.518 1.539 1.00 0.80 C
207
+ ATOM 52 C ASP A 44 -6.988 -7.854 2.975 1.00 0.77 C
208
+ ATOM 53 O ASP A 44 -6.282 -7.101 3.614 1.00 0.69 O
209
+ ATOM 54 CB ASP A 44 -8.906 -7.804 1.367 1.00 0.96 C
210
+ ATOM 55 CG ASP A 44 -9.451 -6.972 0.204 1.00 1.54 C
211
+ ATOM 56 OD1 ASP A 44 -8.745 -6.836 -0.781 1.00 2.19 O
212
+ ATOM 57 OD2 ASP A 44 -10.564 -6.485 0.319 1.00 2.25 O
213
+ ATOM 58 H ASP A 44 -7.056 -8.631 -0.273 1.00 0.90 H
214
+ ATOM 59 HA ASP A 44 -7.224 -6.472 1.347 1.00 0.74 H
215
+ ATOM 60 HB2 ASP A 44 -9.051 -8.854 1.157 1.00 1.47 H
216
+ ATOM 61 HB3 ASP A 44 -9.432 -7.542 2.273 1.00 1.34 H
217
+ ATOM 62 N GLU A 45 -7.424 -8.973 3.486 1.00 0.88 N
218
+ ATOM 63 CA GLU A 45 -7.065 -9.365 4.887 1.00 0.90 C
219
+ ATOM 64 C GLU A 45 -5.631 -8.936 5.230 1.00 0.80 C
220
+ ATOM 65 O GLU A 45 -5.414 -8.125 6.108 1.00 0.74 O
221
+ ATOM 66 CB GLU A 45 -7.175 -10.885 5.044 1.00 1.08 C
222
+ ATOM 67 CG GLU A 45 -8.599 -11.341 4.738 1.00 1.52 C
223
+ ATOM 68 CD GLU A 45 -9.041 -12.354 5.797 1.00 2.05 C
224
+ ATOM 69 OE1 GLU A 45 -8.236 -12.676 6.657 1.00 2.49 O
225
+ ATOM 70 OE2 GLU A 45 -10.176 -12.792 5.728 1.00 2.71 O
226
+ ATOM 71 H GLU A 45 -7.999 -9.558 2.951 1.00 0.97 H
227
+ ATOM 72 HA GLU A 45 -7.748 -8.887 5.572 1.00 0.91 H
228
+ ATOM 73 HB2 GLU A 45 -6.496 -11.366 4.361 1.00 1.60 H
229
+ ATOM 74 HB3 GLU A 45 -6.921 -11.163 6.054 1.00 1.43 H
230
+ ATOM 75 HG2 GLU A 45 -9.265 -10.488 4.746 1.00 2.03 H
231
+ ATOM 76 HG3 GLU A 45 -8.619 -11.809 3.766 1.00 2.14 H
232
+ ATOM 77 N ASP A 46 -4.648 -9.484 4.564 1.00 0.81 N
233
+ ATOM 78 CA ASP A 46 -3.236 -9.113 4.886 1.00 0.79 C
234
+ ATOM 79 C ASP A 46 -3.114 -7.591 4.981 1.00 0.62 C
235
+ ATOM 80 O ASP A 46 -2.715 -7.058 5.995 1.00 0.61 O
236
+ ATOM 81 CB ASP A 46 -2.308 -9.640 3.788 1.00 0.85 C
237
+ ATOM 82 CG ASP A 46 -1.888 -11.074 4.117 1.00 1.05 C
238
+ ATOM 83 OD1 ASP A 46 -2.768 -11.908 4.268 1.00 1.81 O
239
+ ATOM 84 OD2 ASP A 46 -0.696 -11.315 4.213 1.00 1.26 O
240
+ ATOM 85 H ASP A 46 -4.835 -10.148 3.867 1.00 0.88 H
241
+ ATOM 86 HA ASP A 46 -2.956 -9.549 5.836 1.00 0.88 H
242
+ ATOM 87 HB2 ASP A 46 -2.828 -9.626 2.841 1.00 0.83 H
243
+ ATOM 88 HB3 ASP A 46 -1.430 -9.016 3.725 1.00 0.82 H
244
+ ATOM 89 N PHE A 47 -3.473 -6.885 3.946 1.00 0.55 N
245
+ ATOM 90 CA PHE A 47 -3.401 -5.399 4.003 1.00 0.46 C
246
+ ATOM 91 C PHE A 47 -3.924 -4.947 5.350 1.00 0.45 C
247
+ ATOM 92 O PHE A 47 -3.261 -4.261 6.100 1.00 0.48 O
248
+ ATOM 93 CB PHE A 47 -4.308 -4.823 2.927 1.00 0.49 C
249
+ ATOM 94 CG PHE A 47 -3.956 -3.376 2.699 1.00 0.51 C
250
+ ATOM 95 CD1 PHE A 47 -2.968 -3.019 1.772 1.00 1.29 C
251
+ ATOM 96 CD2 PHE A 47 -4.615 -2.388 3.437 1.00 1.23 C
252
+ ATOM 97 CE1 PHE A 47 -2.647 -1.670 1.587 1.00 1.38 C
253
+ ATOM 98 CE2 PHE A 47 -4.289 -1.044 3.250 1.00 1.24 C
254
+ ATOM 99 CZ PHE A 47 -3.305 -0.687 2.327 1.00 0.75 C
255
+ ATOM 100 H PHE A 47 -3.809 -7.328 3.142 1.00 0.60 H
256
+ ATOM 101 HA PHE A 47 -2.387 -5.060 3.864 1.00 0.49 H
257
+ ATOM 102 HB2 PHE A 47 -4.188 -5.384 2.023 1.00 0.54 H
258
+ ATOM 103 HB3 PHE A 47 -5.336 -4.890 3.255 1.00 0.54 H
259
+ ATOM 104 HD1 PHE A 47 -2.459 -3.779 1.200 1.00 2.09 H
260
+ ATOM 105 HD2 PHE A 47 -5.378 -2.663 4.149 1.00 2.06 H
261
+ ATOM 106 HE1 PHE A 47 -1.883 -1.385 0.882 1.00 2.22 H
262
+ ATOM 107 HE2 PHE A 47 -4.795 -0.282 3.820 1.00 2.03 H
263
+ ATOM 108 HZ PHE A 47 -3.051 0.345 2.185 1.00 0.88 H
264
+ ATOM 109 N LYS A 48 -5.125 -5.331 5.634 1.00 0.52 N
265
+ ATOM 110 CA LYS A 48 -5.767 -4.949 6.925 1.00 0.61 C
266
+ ATOM 111 C LYS A 48 -4.723 -4.927 8.050 1.00 0.59 C
267
+ ATOM 112 O LYS A 48 -4.461 -3.897 8.642 1.00 0.61 O
268
+ ATOM 113 CB LYS A 48 -6.869 -5.956 7.271 1.00 0.80 C
269
+ ATOM 114 CG LYS A 48 -8.076 -5.200 7.828 1.00 1.32 C
270
+ ATOM 115 CD LYS A 48 -9.377 -5.878 7.381 1.00 1.99 C
271
+ ATOM 116 CE LYS A 48 -10.520 -4.860 7.425 1.00 2.92 C
272
+ ATOM 117 NZ LYS A 48 -11.330 -5.058 8.661 1.00 3.63 N
273
+ ATOM 118 H LYS A 48 -5.617 -5.872 4.976 1.00 0.58 H
274
+ ATOM 119 HA LYS A 48 -6.203 -3.965 6.825 1.00 0.64 H
275
+ ATOM 120 HB2 LYS A 48 -7.157 -6.498 6.380 1.00 1.09 H
276
+ ATOM 121 HB3 LYS A 48 -6.504 -6.648 8.013 1.00 1.01 H
277
+ ATOM 122 HG2 LYS A 48 -8.027 -5.191 8.906 1.00 1.85 H
278
+ ATOM 123 HG3 LYS A 48 -8.060 -4.184 7.463 1.00 1.76 H
279
+ ATOM 124 HD2 LYS A 48 -9.265 -6.249 6.374 1.00 2.45 H
280
+ ATOM 125 HD3 LYS A 48 -9.602 -6.702 8.042 1.00 2.28 H
281
+ ATOM 126 HE2 LYS A 48 -10.113 -3.861 7.424 1.00 3.38 H
282
+ ATOM 127 HE3 LYS A 48 -11.150 -4.992 6.559 1.00 3.26 H
283
+ ATOM 128 HZ1 LYS A 48 -10.779 -5.601 9.356 1.00 3.89 H
284
+ ATOM 129 HZ2 LYS A 48 -11.577 -4.133 9.064 1.00 3.98 H
285
+ ATOM 130 HZ3 LYS A 48 -12.198 -5.580 8.429 1.00 4.03 H
286
+ ATOM 131 N ALA A 49 -4.130 -6.052 8.358 1.00 0.64 N
287
+ ATOM 132 CA ALA A 49 -3.109 -6.090 9.450 1.00 0.75 C
288
+ ATOM 133 C ALA A 49 -1.767 -5.565 8.932 1.00 0.79 C
289
+ ATOM 134 O ALA A 49 -0.720 -6.085 9.262 1.00 1.31 O
290
+ ATOM 135 CB ALA A 49 -2.931 -7.534 9.928 1.00 0.91 C
291
+ ATOM 136 H ALA A 49 -4.357 -6.875 7.874 1.00 0.67 H
292
+ ATOM 137 HA ALA A 49 -3.441 -5.477 10.275 1.00 0.77 H
293
+ ATOM 138 HB1 ALA A 49 -3.828 -8.095 9.717 1.00 1.30 H
294
+ ATOM 139 HB2 ALA A 49 -2.096 -7.983 9.410 1.00 1.36 H
295
+ ATOM 140 HB3 ALA A 49 -2.742 -7.541 10.992 1.00 1.47 H
296
+ ATOM 141 N VAL A 50 -1.787 -4.543 8.123 1.00 0.58 N
297
+ ATOM 142 CA VAL A 50 -0.514 -3.998 7.587 1.00 0.65 C
298
+ ATOM 143 C VAL A 50 -0.582 -2.467 7.545 1.00 0.63 C
299
+ ATOM 144 O VAL A 50 -0.049 -1.793 8.404 1.00 0.74 O
300
+ ATOM 145 CB VAL A 50 -0.291 -4.552 6.183 1.00 0.71 C
301
+ ATOM 146 CG1 VAL A 50 0.935 -3.888 5.559 1.00 0.78 C
302
+ ATOM 147 CG2 VAL A 50 -0.064 -6.066 6.275 1.00 0.87 C
303
+ ATOM 148 H VAL A 50 -2.636 -4.140 7.863 1.00 0.79 H
304
+ ATOM 149 HA VAL A 50 0.303 -4.301 8.225 1.00 0.77 H
305
+ ATOM 150 HB VAL A 50 -1.160 -4.352 5.575 1.00 0.72 H
306
+ ATOM 151 HG11 VAL A 50 1.011 -2.867 5.904 1.00 1.32 H
307
+ ATOM 152 HG12 VAL A 50 1.818 -4.433 5.850 1.00 1.30 H
308
+ ATOM 153 HG13 VAL A 50 0.843 -3.900 4.483 1.00 1.26 H
309
+ ATOM 154 HG21 VAL A 50 -0.725 -6.484 7.019 1.00 1.31 H
310
+ ATOM 155 HG22 VAL A 50 -0.266 -6.521 5.318 1.00 1.30 H
311
+ ATOM 156 HG23 VAL A 50 0.961 -6.258 6.557 1.00 1.48 H
312
+ ATOM 157 N PHE A 51 -1.236 -1.910 6.562 1.00 0.59 N
313
+ ATOM 158 CA PHE A 51 -1.330 -0.424 6.489 1.00 0.68 C
314
+ ATOM 159 C PHE A 51 -2.411 0.061 7.451 1.00 0.73 C
315
+ ATOM 160 O PHE A 51 -2.139 0.642 8.482 1.00 0.86 O
316
+ ATOM 161 CB PHE A 51 -1.736 0.011 5.084 1.00 0.71 C
317
+ ATOM 162 CG PHE A 51 -0.689 -0.385 4.079 1.00 0.63 C
318
+ ATOM 163 CD1 PHE A 51 0.391 0.463 3.821 1.00 1.30 C
319
+ ATOM 164 CD2 PHE A 51 -0.820 -1.585 3.379 1.00 1.31 C
320
+ ATOM 165 CE1 PHE A 51 1.344 0.107 2.863 1.00 1.37 C
321
+ ATOM 166 CE2 PHE A 51 0.126 -1.940 2.415 1.00 1.26 C
322
+ ATOM 167 CZ PHE A 51 1.210 -1.095 2.156 1.00 0.68 C
323
+ ATOM 168 H PHE A 51 -1.665 -2.465 5.879 1.00 0.57 H
324
+ ATOM 169 HA PHE A 51 -0.377 0.019 6.744 1.00 0.79 H
325
+ ATOM 170 HB2 PHE A 51 -2.673 -0.458 4.823 1.00 0.79 H
326
+ ATOM 171 HB3 PHE A 51 -1.857 1.085 5.066 1.00 0.81 H
327
+ ATOM 172 HD1 PHE A 51 0.493 1.389 4.366 1.00 2.09 H
328
+ ATOM 173 HD2 PHE A 51 -1.655 -2.239 3.582 1.00 2.16 H
329
+ ATOM 174 HE1 PHE A 51 2.179 0.760 2.667 1.00 2.22 H
330
+ ATOM 175 HE2 PHE A 51 0.021 -2.866 1.872 1.00 2.06 H
331
+ ATOM 176 HZ PHE A 51 1.937 -1.368 1.405 1.00 0.75 H
332
+ ATOM 177 N GLY A 52 -3.645 -0.171 7.096 1.00 0.68 N
333
+ ATOM 178 CA GLY A 52 -4.783 0.272 7.945 1.00 0.80 C
334
+ ATOM 179 C GLY A 52 -6.003 0.457 7.041 1.00 0.79 C
335
+ ATOM 180 O GLY A 52 -7.047 -0.126 7.258 1.00 0.83 O
336
+ ATOM 181 H GLY A 52 -3.824 -0.633 6.251 1.00 0.61 H
337
+ ATOM 182 HA2 GLY A 52 -4.991 -0.480 8.696 1.00 0.84 H
338
+ ATOM 183 HA3 GLY A 52 -4.541 1.210 8.419 1.00 0.92 H
339
+ ATOM 184 N MET A 53 -5.867 1.254 6.016 1.00 0.77 N
340
+ ATOM 185 CA MET A 53 -7.005 1.470 5.080 1.00 0.80 C
341
+ ATOM 186 C MET A 53 -6.922 0.435 3.952 1.00 0.72 C
342
+ ATOM 187 O MET A 53 -6.919 -0.756 4.193 1.00 0.82 O
343
+ ATOM 188 CB MET A 53 -6.923 2.886 4.503 1.00 0.88 C
344
+ ATOM 189 CG MET A 53 -6.831 3.890 5.656 1.00 1.09 C
345
+ ATOM 190 SD MET A 53 -7.798 5.365 5.255 1.00 1.51 S
346
+ ATOM 191 CE MET A 53 -6.600 6.587 5.842 1.00 2.02 C
347
+ ATOM 192 H MET A 53 -5.011 1.702 5.855 1.00 0.77 H
348
+ ATOM 193 HA MET A 53 -7.938 1.349 5.611 1.00 0.86 H
349
+ ATOM 194 HB2 MET A 53 -6.046 2.971 3.870 1.00 0.74 H
350
+ ATOM 195 HB3 MET A 53 -7.811 3.090 3.922 1.00 1.00 H
351
+ ATOM 196 HG2 MET A 53 -7.221 3.439 6.557 1.00 1.39 H
352
+ ATOM 197 HG3 MET A 53 -5.798 4.166 5.813 1.00 1.35 H
353
+ ATOM 198 HE1 MET A 53 -5.598 6.224 5.656 1.00 2.35 H
354
+ ATOM 199 HE2 MET A 53 -6.751 7.523 5.321 1.00 2.64 H
355
+ ATOM 200 HE3 MET A 53 -6.732 6.744 6.899 1.00 2.38 H
356
+ ATOM 201 N THR A 54 -6.838 0.873 2.724 1.00 0.68 N
357
+ ATOM 202 CA THR A 54 -6.738 -0.094 1.592 1.00 0.67 C
358
+ ATOM 203 C THR A 54 -5.503 0.244 0.768 1.00 0.63 C
359
+ ATOM 204 O THR A 54 -4.976 1.331 0.860 1.00 0.76 O
360
+ ATOM 205 CB THR A 54 -7.985 0.011 0.708 1.00 0.81 C
361
+ ATOM 206 OG1 THR A 54 -8.899 0.934 1.280 1.00 1.27 O
362
+ ATOM 207 CG2 THR A 54 -8.652 -1.360 0.594 1.00 1.20 C
363
+ ATOM 208 H THR A 54 -6.829 1.835 2.545 1.00 0.75 H
364
+ ATOM 209 HA THR A 54 -6.645 -1.090 1.975 1.00 0.66 H
365
+ ATOM 210 HB THR A 54 -7.700 0.349 -0.276 1.00 1.18 H
366
+ ATOM 211 HG1 THR A 54 -9.786 0.680 1.011 1.00 1.69 H
367
+ ATOM 212 HG21 THR A 54 -8.215 -2.034 1.316 1.00 1.64 H
368
+ ATOM 213 HG22 THR A 54 -9.709 -1.261 0.789 1.00 1.58 H
369
+ ATOM 214 HG23 THR A 54 -8.505 -1.752 -0.400 1.00 1.85 H
370
+ ATOM 215 N ARG A 55 -5.033 -0.659 -0.047 1.00 0.66 N
371
+ ATOM 216 CA ARG A 55 -3.852 -0.344 -0.865 1.00 0.65 C
372
+ ATOM 217 C ARG A 55 -4.267 0.735 -1.866 1.00 0.70 C
373
+ ATOM 218 O ARG A 55 -3.572 1.710 -2.070 1.00 0.69 O
374
+ ATOM 219 CB ARG A 55 -3.395 -1.613 -1.580 1.00 0.74 C
375
+ ATOM 220 CG ARG A 55 -1.950 -1.930 -1.173 1.00 0.67 C
376
+ ATOM 221 CD ARG A 55 -1.181 -2.510 -2.362 1.00 0.96 C
377
+ ATOM 222 NE ARG A 55 -2.127 -3.218 -3.281 1.00 1.00 N
378
+ ATOM 223 CZ ARG A 55 -2.969 -4.110 -2.831 1.00 0.93 C
379
+ ATOM 224 NH1 ARG A 55 -2.873 -4.557 -1.609 1.00 0.94 N
380
+ ATOM 225 NH2 ARG A 55 -3.874 -4.606 -3.630 1.00 1.17 N
381
+ ATOM 226 H ARG A 55 -5.459 -1.533 -0.131 1.00 0.83 H
382
+ ATOM 227 HA ARG A 55 -3.060 0.028 -0.233 1.00 0.61 H
383
+ ATOM 228 HB2 ARG A 55 -4.037 -2.435 -1.294 1.00 0.84 H
384
+ ATOM 229 HB3 ARG A 55 -3.453 -1.468 -2.639 1.00 0.86 H
385
+ ATOM 230 HG2 ARG A 55 -1.466 -1.021 -0.840 1.00 0.74 H
386
+ ATOM 231 HG3 ARG A 55 -1.955 -2.641 -0.362 1.00 0.86 H
387
+ ATOM 232 HD2 ARG A 55 -0.720 -1.710 -2.911 1.00 1.24 H
388
+ ATOM 233 HD3 ARG A 55 -0.410 -3.183 -1.997 1.00 1.30 H
389
+ ATOM 234 HE ARG A 55 -2.151 -2.970 -4.229 1.00 1.27 H
390
+ ATOM 235 HH11 ARG A 55 -2.150 -4.226 -1.009 1.00 1.00 H
391
+ ATOM 236 HH12 ARG A 55 -3.528 -5.232 -1.273 1.00 1.12 H
392
+ ATOM 237 HH21 ARG A 55 -3.920 -4.302 -4.581 1.00 1.39 H
393
+ ATOM 238 HH22 ARG A 55 -4.519 -5.289 -3.291 1.00 1.26 H
394
+ ATOM 239 N SER A 56 -5.424 0.590 -2.458 1.00 0.80 N
395
+ ATOM 240 CA SER A 56 -5.903 1.628 -3.412 1.00 0.88 C
396
+ ATOM 241 C SER A 56 -5.852 2.984 -2.709 1.00 0.80 C
397
+ ATOM 242 O SER A 56 -5.160 3.888 -3.132 1.00 0.87 O
398
+ ATOM 243 CB SER A 56 -7.342 1.319 -3.829 1.00 0.99 C
399
+ ATOM 244 OG SER A 56 -7.410 1.228 -5.246 1.00 1.74 O
400
+ ATOM 245 H SER A 56 -5.986 -0.187 -2.255 1.00 0.85 H
401
+ ATOM 246 HA SER A 56 -5.265 1.644 -4.283 1.00 0.93 H
402
+ ATOM 247 HB2 SER A 56 -7.651 0.381 -3.399 1.00 1.36 H
403
+ ATOM 248 HB3 SER A 56 -7.995 2.107 -3.476 1.00 1.41 H
404
+ ATOM 249 HG SER A 56 -8.337 1.176 -5.494 1.00 2.04 H
405
+ ATOM 250 N ALA A 57 -6.563 3.127 -1.620 1.00 0.71 N
406
+ ATOM 251 CA ALA A 57 -6.531 4.418 -0.879 1.00 0.70 C
407
+ ATOM 252 C ALA A 57 -5.098 4.662 -0.409 1.00 0.61 C
408
+ ATOM 253 O ALA A 57 -4.613 5.776 -0.400 1.00 0.68 O
409
+ ATOM 254 CB ALA A 57 -7.464 4.346 0.332 1.00 0.73 C
410
+ ATOM 255 H ALA A 57 -7.104 2.381 -1.285 1.00 0.70 H
411
+ ATOM 256 HA ALA A 57 -6.842 5.221 -1.532 1.00 0.79 H
412
+ ATOM 257 HB1 ALA A 57 -7.940 3.377 0.364 1.00 1.24 H
413
+ ATOM 258 HB2 ALA A 57 -6.892 4.496 1.236 1.00 1.34 H
414
+ ATOM 259 HB3 ALA A 57 -8.218 5.115 0.254 1.00 1.19 H
415
+ ATOM 260 N PHE A 58 -4.416 3.617 -0.022 1.00 0.52 N
416
+ ATOM 261 CA PHE A 58 -3.006 3.761 0.443 1.00 0.50 C
417
+ ATOM 262 C PHE A 58 -2.204 4.557 -0.585 1.00 0.51 C
418
+ ATOM 263 O PHE A 58 -1.238 5.217 -0.260 1.00 0.54 O
419
+ ATOM 264 CB PHE A 58 -2.397 2.371 0.590 1.00 0.55 C
420
+ ATOM 265 CG PHE A 58 -0.905 2.469 0.788 1.00 0.55 C
421
+ ATOM 266 CD1 PHE A 58 -0.386 3.134 1.905 1.00 1.06 C
422
+ ATOM 267 CD2 PHE A 58 -0.039 1.885 -0.144 1.00 1.28 C
423
+ ATOM 268 CE1 PHE A 58 1.000 3.215 2.088 1.00 1.10 C
424
+ ATOM 269 CE2 PHE A 58 1.345 1.967 0.038 1.00 1.36 C
425
+ ATOM 270 CZ PHE A 58 1.865 2.633 1.155 1.00 0.79 C
426
+ ATOM 271 H PHE A 58 -4.834 2.726 -0.043 1.00 0.54 H
427
+ ATOM 272 HA PHE A 58 -2.984 4.270 1.394 1.00 0.53 H
428
+ ATOM 273 HB2 PHE A 58 -2.839 1.888 1.440 1.00 0.65 H
429
+ ATOM 274 HB3 PHE A 58 -2.603 1.794 -0.299 1.00 0.62 H
430
+ ATOM 275 HD1 PHE A 58 -1.053 3.585 2.624 1.00 1.77 H
431
+ ATOM 276 HD2 PHE A 58 -0.440 1.371 -1.007 1.00 1.99 H
432
+ ATOM 277 HE1 PHE A 58 1.401 3.728 2.950 1.00 1.79 H
433
+ ATOM 278 HE2 PHE A 58 2.013 1.516 -0.681 1.00 2.11 H
434
+ ATOM 279 HZ PHE A 58 2.933 2.696 1.297 1.00 0.92 H
435
+ ATOM 280 N ALA A 59 -2.591 4.491 -1.824 1.00 0.58 N
436
+ ATOM 281 CA ALA A 59 -1.848 5.239 -2.878 1.00 0.67 C
437
+ ATOM 282 C ALA A 59 -2.368 6.679 -2.961 1.00 0.65 C
438
+ ATOM 283 O ALA A 59 -2.321 7.304 -4.002 1.00 0.88 O
439
+ ATOM 284 CB ALA A 59 -2.048 4.549 -4.228 1.00 0.84 C
440
+ ATOM 285 H ALA A 59 -3.369 3.945 -2.062 1.00 0.64 H
441
+ ATOM 286 HA ALA A 59 -0.795 5.251 -2.635 1.00 0.68 H
442
+ ATOM 287 HB1 ALA A 59 -3.040 4.124 -4.272 1.00 1.39 H
443
+ ATOM 288 HB2 ALA A 59 -1.930 5.271 -5.023 1.00 1.18 H
444
+ ATOM 289 HB3 ALA A 59 -1.315 3.764 -4.342 1.00 1.46 H
445
+ ATOM 290 N ASN A 60 -2.857 7.216 -1.873 1.00 0.65 N
446
+ ATOM 291 CA ASN A 60 -3.367 8.618 -1.899 1.00 0.68 C
447
+ ATOM 292 C ASN A 60 -2.388 9.519 -1.142 1.00 0.60 C
448
+ ATOM 293 O ASN A 60 -2.412 10.726 -1.267 1.00 0.74 O
449
+ ATOM 294 CB ASN A 60 -4.746 8.682 -1.236 1.00 0.81 C
450
+ ATOM 295 CG ASN A 60 -5.773 7.988 -2.133 1.00 0.98 C
451
+ ATOM 296 OD1 ASN A 60 -5.713 6.791 -2.328 1.00 1.47 O
452
+ ATOM 297 ND2 ASN A 60 -6.720 8.699 -2.690 1.00 1.59 N
453
+ ATOM 298 H ASN A 60 -2.881 6.702 -1.041 1.00 0.82 H
454
+ ATOM 299 HA ASN A 60 -3.443 8.954 -2.922 1.00 0.76 H
455
+ ATOM 300 HB2 ASN A 60 -4.709 8.184 -0.278 1.00 0.80 H
456
+ ATOM 301 HB3 ASN A 60 -5.032 9.715 -1.099 1.00 0.88 H
457
+ ATOM 302 HD21 ASN A 60 -6.764 9.669 -2.530 1.00 2.24 H
458
+ ATOM 303 HD22 ASN A 60 -7.386 8.262 -3.268 1.00 1.71 H
459
+ ATOM 304 N LEU A 61 -1.516 8.933 -0.365 1.00 0.58 N
460
+ ATOM 305 CA LEU A 61 -0.519 9.746 0.388 1.00 0.60 C
461
+ ATOM 306 C LEU A 61 0.613 10.128 -0.576 1.00 0.56 C
462
+ ATOM 307 O LEU A 61 0.644 9.653 -1.695 1.00 0.55 O
463
+ ATOM 308 CB LEU A 61 0.034 8.918 1.558 1.00 0.67 C
464
+ ATOM 309 CG LEU A 61 -1.085 8.074 2.174 1.00 0.73 C
465
+ ATOM 310 CD1 LEU A 61 -0.623 6.619 2.290 1.00 0.67 C
466
+ ATOM 311 CD2 LEU A 61 -1.413 8.614 3.568 1.00 1.43 C
467
+ ATOM 312 H LEU A 61 -1.507 7.956 -0.288 1.00 0.71 H
468
+ ATOM 313 HA LEU A 61 -0.991 10.642 0.766 1.00 0.69 H
469
+ ATOM 314 HB2 LEU A 61 0.819 8.269 1.203 1.00 0.82 H
470
+ ATOM 315 HB3 LEU A 61 0.426 9.577 2.313 1.00 0.84 H
471
+ ATOM 316 HG LEU A 61 -1.966 8.126 1.549 1.00 1.17 H
472
+ ATOM 317 HD11 LEU A 61 0.308 6.581 2.835 1.00 1.32 H
473
+ ATOM 318 HD12 LEU A 61 -1.371 6.043 2.814 1.00 1.30 H
474
+ ATOM 319 HD13 LEU A 61 -0.479 6.209 1.301 1.00 1.23 H
475
+ ATOM 320 HD21 LEU A 61 -0.581 9.202 3.929 1.00 1.75 H
476
+ ATOM 321 HD22 LEU A 61 -2.295 9.235 3.516 1.00 1.93 H
477
+ ATOM 322 HD23 LEU A 61 -1.591 7.790 4.243 1.00 2.05 H
478
+ ATOM 323 N PRO A 62 1.506 10.976 -0.131 1.00 0.63 N
479
+ ATOM 324 CA PRO A 62 2.631 11.430 -0.968 1.00 0.69 C
480
+ ATOM 325 C PRO A 62 3.461 10.229 -1.425 1.00 0.63 C
481
+ ATOM 326 O PRO A 62 3.585 9.251 -0.721 1.00 0.56 O
482
+ ATOM 327 CB PRO A 62 3.453 12.350 -0.059 1.00 0.83 C
483
+ ATOM 328 CG PRO A 62 2.690 12.484 1.283 1.00 0.86 C
484
+ ATOM 329 CD PRO A 62 1.474 11.547 1.225 1.00 0.74 C
485
+ ATOM 330 HA PRO A 62 2.269 11.985 -1.820 1.00 0.73 H
486
+ ATOM 331 HB2 PRO A 62 4.429 11.915 0.112 1.00 0.84 H
487
+ ATOM 332 HB3 PRO A 62 3.557 13.322 -0.516 1.00 0.92 H
488
+ ATOM 333 HG2 PRO A 62 3.336 12.196 2.102 1.00 0.90 H
489
+ ATOM 334 HG3 PRO A 62 2.357 13.502 1.416 1.00 0.96 H
490
+ ATOM 335 HD2 PRO A 62 1.580 10.769 1.966 1.00 0.71 H
491
+ ATOM 336 HD3 PRO A 62 0.560 12.099 1.380 1.00 0.80 H
492
+ ATOM 337 N LEU A 63 4.021 10.291 -2.604 1.00 0.71 N
493
+ ATOM 338 CA LEU A 63 4.831 9.145 -3.107 1.00 0.73 C
494
+ ATOM 339 C LEU A 63 5.927 8.797 -2.105 1.00 0.75 C
495
+ ATOM 340 O LEU A 63 6.191 7.640 -1.845 1.00 0.72 O
496
+ ATOM 341 CB LEU A 63 5.465 9.516 -4.450 1.00 0.88 C
497
+ ATOM 342 CG LEU A 63 5.424 8.305 -5.385 1.00 1.08 C
498
+ ATOM 343 CD1 LEU A 63 5.981 7.081 -4.657 1.00 1.65 C
499
+ ATOM 344 CD2 LEU A 63 3.978 8.034 -5.803 1.00 1.69 C
500
+ ATOM 345 H LEU A 63 3.901 11.089 -3.160 1.00 0.77 H
501
+ ATOM 346 HA LEU A 63 4.190 8.287 -3.237 1.00 0.67 H
502
+ ATOM 347 HB2 LEU A 63 4.916 10.334 -4.894 1.00 0.95 H
503
+ ATOM 348 HB3 LEU A 63 6.491 9.813 -4.293 1.00 1.04 H
504
+ ATOM 349 HG LEU A 63 6.024 8.507 -6.261 1.00 1.68 H
505
+ ATOM 350 HD11 LEU A 63 6.644 7.403 -3.867 1.00 2.13 H
506
+ ATOM 351 HD12 LEU A 63 5.164 6.516 -4.232 1.00 2.21 H
507
+ ATOM 352 HD13 LEU A 63 6.526 6.461 -5.354 1.00 2.09 H
508
+ ATOM 353 HD21 LEU A 63 3.310 8.366 -5.023 1.00 2.10 H
509
+ ATOM 354 HD22 LEU A 63 3.760 8.571 -6.712 1.00 2.35 H
510
+ ATOM 355 HD23 LEU A 63 3.842 6.976 -5.968 1.00 2.09 H
511
+ ATOM 356 N TRP A 64 6.565 9.774 -1.525 1.00 0.82 N
512
+ ATOM 357 CA TRP A 64 7.623 9.455 -0.539 1.00 0.87 C
513
+ ATOM 358 C TRP A 64 6.950 8.826 0.670 1.00 0.75 C
514
+ ATOM 359 O TRP A 64 7.508 7.981 1.340 1.00 0.75 O
515
+ ATOM 360 CB TRP A 64 8.367 10.724 -0.133 1.00 1.02 C
516
+ ATOM 361 CG TRP A 64 7.396 11.800 0.212 1.00 1.01 C
517
+ ATOM 362 CD1 TRP A 64 6.997 12.793 -0.613 1.00 1.06 C
518
+ ATOM 363 CD2 TRP A 64 6.709 12.009 1.467 1.00 1.00 C
519
+ ATOM 364 NE1 TRP A 64 6.102 13.602 0.066 1.00 1.07 N
520
+ ATOM 365 CE2 TRP A 64 5.893 13.156 1.357 1.00 1.05 C
521
+ ATOM 366 CE3 TRP A 64 6.720 11.311 2.676 1.00 0.99 C
522
+ ATOM 367 CZ2 TRP A 64 5.114 13.600 2.425 1.00 1.10 C
523
+ ATOM 368 CZ3 TRP A 64 5.939 11.748 3.757 1.00 1.05 C
524
+ ATOM 369 CH2 TRP A 64 5.136 12.893 3.632 1.00 1.10 C
525
+ ATOM 370 H TRP A 64 6.339 10.705 -1.725 1.00 0.87 H
526
+ ATOM 371 HA TRP A 64 8.316 8.746 -0.971 1.00 0.90 H
527
+ ATOM 372 HB2 TRP A 64 8.989 10.515 0.727 1.00 1.07 H
528
+ ATOM 373 HB3 TRP A 64 8.983 11.049 -0.949 1.00 1.12 H
529
+ ATOM 374 HD1 TRP A 64 7.321 12.932 -1.634 1.00 1.10 H
530
+ ATOM 375 HE1 TRP A 64 5.663 14.395 -0.303 1.00 1.11 H
531
+ ATOM 376 HE3 TRP A 64 7.336 10.430 2.767 1.00 0.97 H
532
+ ATOM 377 HZ2 TRP A 64 4.499 14.481 2.321 1.00 1.15 H
533
+ ATOM 378 HZ3 TRP A 64 5.955 11.202 4.689 1.00 1.07 H
534
+ ATOM 379 HH2 TRP A 64 4.535 13.226 4.465 1.00 1.18 H
535
+ ATOM 380 N LYS A 65 5.735 9.212 0.931 1.00 0.69 N
536
+ ATOM 381 CA LYS A 65 5.003 8.619 2.065 1.00 0.62 C
537
+ ATOM 382 C LYS A 65 4.625 7.193 1.682 1.00 0.49 C
538
+ ATOM 383 O LYS A 65 4.482 6.327 2.520 1.00 0.47 O
539
+ ATOM 384 CB LYS A 65 3.750 9.441 2.323 1.00 0.66 C
540
+ ATOM 385 CG LYS A 65 3.680 9.795 3.803 1.00 0.99 C
541
+ ATOM 386 CD LYS A 65 2.685 8.869 4.511 1.00 0.77 C
542
+ ATOM 387 CE LYS A 65 3.445 7.844 5.363 1.00 0.82 C
543
+ ATOM 388 NZ LYS A 65 4.521 8.535 6.129 1.00 1.60 N
544
+ ATOM 389 H LYS A 65 5.293 9.877 0.363 1.00 0.71 H
545
+ ATOM 390 HA LYS A 65 5.629 8.611 2.945 1.00 0.69 H
546
+ ATOM 391 HB2 LYS A 65 3.792 10.350 1.737 1.00 0.77 H
547
+ ATOM 392 HB3 LYS A 65 2.879 8.872 2.043 1.00 0.76 H
548
+ ATOM 393 HG2 LYS A 65 4.660 9.682 4.247 1.00 1.63 H
549
+ ATOM 394 HG3 LYS A 65 3.357 10.817 3.903 1.00 1.60 H
550
+ ATOM 395 HD2 LYS A 65 2.040 9.456 5.148 1.00 1.26 H
551
+ ATOM 396 HD3 LYS A 65 2.090 8.351 3.776 1.00 1.15 H
552
+ ATOM 397 HE2 LYS A 65 2.761 7.374 6.053 1.00 1.22 H
553
+ ATOM 398 HE3 LYS A 65 3.885 7.091 4.722 1.00 0.79 H
554
+ ATOM 399 HZ1 LYS A 65 4.301 9.548 6.197 1.00 2.02 H
555
+ ATOM 400 HZ2 LYS A 65 4.581 8.128 7.084 1.00 2.10 H
556
+ ATOM 401 HZ3 LYS A 65 5.431 8.412 5.641 1.00 2.11 H
557
+ ATOM 402 N GLN A 66 4.485 6.942 0.407 1.00 0.48 N
558
+ ATOM 403 CA GLN A 66 4.144 5.576 -0.045 1.00 0.47 C
559
+ ATOM 404 C GLN A 66 5.339 4.669 0.217 1.00 0.53 C
560
+ ATOM 405 O GLN A 66 5.362 3.913 1.164 1.00 0.54 O
561
+ ATOM 406 CB GLN A 66 3.848 5.590 -1.535 1.00 0.55 C
562
+ ATOM 407 CG GLN A 66 2.704 6.555 -1.799 1.00 0.52 C
563
+ ATOM 408 CD GLN A 66 2.181 6.345 -3.219 1.00 0.65 C
564
+ ATOM 409 OE1 GLN A 66 1.451 7.167 -3.739 1.00 0.85 O
565
+ ATOM 410 NE2 GLN A 66 2.526 5.269 -3.872 1.00 0.70 N
566
+ ATOM 411 H GLN A 66 4.618 7.651 -0.251 1.00 0.54 H
567
+ ATOM 412 HA GLN A 66 3.279 5.226 0.487 1.00 0.44 H
568
+ ATOM 413 HB2 GLN A 66 4.726 5.911 -2.077 1.00 0.63 H
569
+ ATOM 414 HB3 GLN A 66 3.565 4.600 -1.855 1.00 0.60 H
570
+ ATOM 415 HG2 GLN A 66 1.916 6.377 -1.086 1.00 0.49 H
571
+ ATOM 416 HG3 GLN A 66 3.062 7.560 -1.689 1.00 0.52 H
572
+ ATOM 417 HE21 GLN A 66 3.111 4.605 -3.448 1.00 0.74 H
573
+ ATOM 418 HE22 GLN A 66 2.204 5.127 -4.784 1.00 0.79 H
574
+ ATOM 419 N GLN A 67 6.341 4.759 -0.616 1.00 0.64 N
575
+ ATOM 420 CA GLN A 67 7.556 3.918 -0.427 1.00 0.73 C
576
+ ATOM 421 C GLN A 67 7.865 3.793 1.064 1.00 0.67 C
577
+ ATOM 422 O GLN A 67 8.290 2.757 1.531 1.00 0.72 O
578
+ ATOM 423 CB GLN A 67 8.737 4.568 -1.148 1.00 0.87 C
579
+ ATOM 424 CG GLN A 67 8.470 4.571 -2.654 1.00 0.98 C
580
+ ATOM 425 CD GLN A 67 9.723 5.042 -3.397 1.00 1.42 C
581
+ ATOM 426 OE1 GLN A 67 10.816 4.977 -2.871 1.00 2.15 O
582
+ ATOM 427 NE2 GLN A 67 9.604 5.522 -4.606 1.00 1.91 N
583
+ ATOM 428 H GLN A 67 6.296 5.391 -1.366 1.00 0.67 H
584
+ ATOM 429 HA GLN A 67 7.387 2.940 -0.837 1.00 0.79 H
585
+ ATOM 430 HB2 GLN A 67 8.857 5.584 -0.801 1.00 0.85 H
586
+ ATOM 431 HB3 GLN A 67 9.637 4.006 -0.946 1.00 1.03 H
587
+ ATOM 432 HG2 GLN A 67 8.215 3.571 -2.976 1.00 1.42 H
588
+ ATOM 433 HG3 GLN A 67 7.652 5.239 -2.873 1.00 1.33 H
589
+ ATOM 434 HE21 GLN A 67 8.717 5.575 -5.027 1.00 2.17 H
590
+ ATOM 435 HE22 GLN A 67 10.402 5.828 -5.094 1.00 2.45 H
591
+ ATOM 436 N ASN A 68 7.648 4.833 1.820 1.00 0.63 N
592
+ ATOM 437 CA ASN A 68 7.931 4.758 3.280 1.00 0.63 C
593
+ ATOM 438 C ASN A 68 6.946 3.796 3.944 1.00 0.55 C
594
+ ATOM 439 O ASN A 68 7.300 2.697 4.312 1.00 0.61 O
595
+ ATOM 440 CB ASN A 68 7.791 6.146 3.901 1.00 0.69 C
596
+ ATOM 441 CG ASN A 68 9.154 6.839 3.894 1.00 0.87 C
597
+ ATOM 442 OD1 ASN A 68 10.177 6.190 3.799 1.00 1.19 O
598
+ ATOM 443 ND2 ASN A 68 9.210 8.138 3.986 1.00 1.13 N
599
+ ATOM 444 H ASN A 68 7.298 5.663 1.429 1.00 0.64 H
600
+ ATOM 445 HA ASN A 68 8.938 4.398 3.431 1.00 0.69 H
601
+ ATOM 446 HB2 ASN A 68 7.085 6.729 3.327 1.00 0.66 H
602
+ ATOM 447 HB3 ASN A 68 7.443 6.052 4.919 1.00 0.75 H
603
+ ATOM 448 HD21 ASN A 68 8.380 8.661 4.060 1.00 1.45 H
604
+ ATOM 449 HD22 ASN A 68 10.082 8.593 3.982 1.00 1.24 H
605
+ ATOM 450 N LEU A 69 5.713 4.195 4.097 1.00 0.50 N
606
+ ATOM 451 CA LEU A 69 4.717 3.288 4.737 1.00 0.50 C
607
+ ATOM 452 C LEU A 69 4.910 1.870 4.191 1.00 0.51 C
608
+ ATOM 453 O LEU A 69 4.598 0.893 4.837 1.00 0.59 O
609
+ ATOM 454 CB LEU A 69 3.300 3.763 4.411 1.00 0.52 C
610
+ ATOM 455 CG LEU A 69 2.863 4.798 5.447 1.00 0.63 C
611
+ ATOM 456 CD1 LEU A 69 1.579 5.484 4.978 1.00 0.74 C
612
+ ATOM 457 CD2 LEU A 69 2.612 4.104 6.788 1.00 0.82 C
613
+ ATOM 458 H LEU A 69 5.445 5.086 3.791 1.00 0.52 H
614
+ ATOM 459 HA LEU A 69 4.861 3.291 5.806 1.00 0.56 H
615
+ ATOM 460 HB2 LEU A 69 3.288 4.208 3.425 1.00 0.57 H
616
+ ATOM 461 HB3 LEU A 69 2.621 2.922 4.439 1.00 0.57 H
617
+ ATOM 462 HG LEU A 69 3.642 5.537 5.565 1.00 0.71 H
618
+ ATOM 463 HD11 LEU A 69 0.982 4.782 4.413 1.00 1.11 H
619
+ ATOM 464 HD12 LEU A 69 1.017 5.824 5.836 1.00 1.46 H
620
+ ATOM 465 HD13 LEU A 69 1.828 6.328 4.353 1.00 1.23 H
621
+ ATOM 466 HD21 LEU A 69 2.907 3.066 6.717 1.00 1.32 H
622
+ ATOM 467 HD22 LEU A 69 3.191 4.590 7.560 1.00 1.22 H
623
+ ATOM 468 HD23 LEU A 69 1.563 4.164 7.035 1.00 1.40 H
624
+ ATOM 469 N LYS A 70 5.422 1.763 2.999 1.00 0.54 N
625
+ ATOM 470 CA LYS A 70 5.645 0.426 2.377 1.00 0.64 C
626
+ ATOM 471 C LYS A 70 6.797 -0.292 3.077 1.00 0.71 C
627
+ ATOM 472 O LYS A 70 6.593 -1.144 3.912 1.00 0.76 O
628
+ ATOM 473 CB LYS A 70 6.005 0.628 0.912 1.00 0.70 C
629
+ ATOM 474 CG LYS A 70 4.808 1.254 0.187 1.00 0.66 C
630
+ ATOM 475 CD LYS A 70 5.129 1.475 -1.297 1.00 0.75 C
631
+ ATOM 476 CE LYS A 70 5.330 0.125 -1.987 1.00 1.01 C
632
+ ATOM 477 NZ LYS A 70 4.779 0.192 -3.370 1.00 1.62 N
633
+ ATOM 478 H LYS A 70 5.659 2.571 2.503 1.00 0.56 H
634
+ ATOM 479 HA LYS A 70 4.746 -0.167 2.453 1.00 0.67 H
635
+ ATOM 480 HB2 LYS A 70 6.858 1.289 0.854 1.00 0.69 H
636
+ ATOM 481 HB3 LYS A 70 6.249 -0.321 0.462 1.00 0.81 H
637
+ ATOM 482 HG2 LYS A 70 3.955 0.597 0.275 1.00 0.72 H
638
+ ATOM 483 HG3 LYS A 70 4.582 2.198 0.647 1.00 0.59 H
639
+ ATOM 484 HD2 LYS A 70 4.308 2.004 -1.771 1.00 0.77 H
640
+ ATOM 485 HD3 LYS A 70 6.025 2.058 -1.390 1.00 0.84 H
641
+ ATOM 486 HE2 LYS A 70 6.386 -0.103 -2.028 1.00 1.54 H
642
+ ATOM 487 HE3 LYS A 70 4.816 -0.645 -1.430 1.00 1.38 H
643
+ ATOM 488 HZ1 LYS A 70 3.852 0.663 -3.351 1.00 2.14 H
644
+ ATOM 489 HZ2 LYS A 70 5.426 0.736 -3.976 1.00 2.07 H
645
+ ATOM 490 HZ3 LYS A 70 4.674 -0.770 -3.751 1.00 2.07 H
646
+ ATOM 491 N LYS A 71 8.012 0.034 2.745 1.00 0.74 N
647
+ ATOM 492 CA LYS A 71 9.148 -0.655 3.421 1.00 0.84 C
648
+ ATOM 493 C LYS A 71 8.888 -0.646 4.923 1.00 0.74 C
649
+ ATOM 494 O LYS A 71 9.399 -1.467 5.658 1.00 0.79 O
650
+ ATOM 495 CB LYS A 71 10.464 0.051 3.104 1.00 0.98 C
651
+ ATOM 496 CG LYS A 71 10.801 -0.182 1.632 1.00 1.70 C
652
+ ATOM 497 CD LYS A 71 10.262 0.988 0.809 1.00 2.41 C
653
+ ATOM 498 CE LYS A 71 11.330 1.468 -0.178 1.00 3.20 C
654
+ ATOM 499 NZ LYS A 71 11.379 0.553 -1.356 1.00 3.86 N
655
+ ATOM 500 H LYS A 71 8.171 0.721 2.063 1.00 0.73 H
656
+ ATOM 501 HA LYS A 71 9.198 -1.678 3.075 1.00 0.94 H
657
+ ATOM 502 HB2 LYS A 71 10.361 1.110 3.291 1.00 1.30 H
658
+ ATOM 503 HB3 LYS A 71 11.252 -0.353 3.723 1.00 1.38 H
659
+ ATOM 504 HG2 LYS A 71 11.872 -0.251 1.512 1.00 2.09 H
660
+ ATOM 505 HG3 LYS A 71 10.338 -1.100 1.298 1.00 2.27 H
661
+ ATOM 506 HD2 LYS A 71 9.380 0.675 0.268 1.00 2.65 H
662
+ ATOM 507 HD3 LYS A 71 10.005 1.797 1.475 1.00 2.70 H
663
+ ATOM 508 HE2 LYS A 71 11.085 2.463 -0.511 1.00 3.54 H
664
+ ATOM 509 HE3 LYS A 71 12.293 1.483 0.310 1.00 3.48 H
665
+ ATOM 510 HZ1 LYS A 71 11.238 -0.430 -1.040 1.00 4.21 H
666
+ ATOM 511 HZ2 LYS A 71 10.629 0.812 -2.028 1.00 3.98 H
667
+ ATOM 512 HZ3 LYS A 71 12.306 0.638 -1.825 1.00 4.34 H
668
+ ATOM 513 N GLU A 72 8.053 0.249 5.381 1.00 0.66 N
669
+ ATOM 514 CA GLU A 72 7.724 0.262 6.834 1.00 0.66 C
670
+ ATOM 515 C GLU A 72 6.739 -0.886 7.066 1.00 0.65 C
671
+ ATOM 516 O GLU A 72 6.767 -1.557 8.079 1.00 0.79 O
672
+ ATOM 517 CB GLU A 72 7.066 1.588 7.248 1.00 0.68 C
673
+ ATOM 518 CG GLU A 72 8.092 2.728 7.208 1.00 1.00 C
674
+ ATOM 519 CD GLU A 72 8.185 3.395 8.586 1.00 1.76 C
675
+ ATOM 520 OE1 GLU A 72 8.023 2.699 9.575 1.00 2.46 O
676
+ ATOM 521 OE2 GLU A 72 8.416 4.593 8.625 1.00 2.31 O
677
+ ATOM 522 H GLU A 72 7.619 0.881 4.761 1.00 0.65 H
678
+ ATOM 523 HA GLU A 72 8.621 0.096 7.417 1.00 0.76 H
679
+ ATOM 524 HB2 GLU A 72 6.254 1.810 6.572 1.00 0.71 H
680
+ ATOM 525 HB3 GLU A 72 6.679 1.495 8.252 1.00 0.87 H
681
+ ATOM 526 HG2 GLU A 72 9.060 2.336 6.932 1.00 1.22 H
682
+ ATOM 527 HG3 GLU A 72 7.782 3.462 6.479 1.00 1.39 H
683
+ ATOM 528 N LYS A 73 5.873 -1.115 6.110 1.00 0.66 N
684
+ ATOM 529 CA LYS A 73 4.881 -2.220 6.234 1.00 0.76 C
685
+ ATOM 530 C LYS A 73 4.385 -2.646 4.857 1.00 0.91 C
686
+ ATOM 531 O LYS A 73 4.704 -2.054 3.848 1.00 1.73 O
687
+ ATOM 532 CB LYS A 73 3.673 -1.752 7.017 1.00 0.77 C
688
+ ATOM 533 CG LYS A 73 3.640 -0.245 6.975 1.00 0.76 C
689
+ ATOM 534 CD LYS A 73 2.597 0.259 7.961 1.00 1.04 C
690
+ ATOM 535 CE LYS A 73 3.246 0.435 9.331 1.00 1.48 C
691
+ ATOM 536 NZ LYS A 73 2.184 0.683 10.342 1.00 2.14 N
692
+ ATOM 537 H LYS A 73 5.884 -0.557 5.307 1.00 0.71 H
693
+ ATOM 538 HA LYS A 73 5.333 -3.047 6.738 1.00 1.01 H
694
+ ATOM 539 HB2 LYS A 73 2.774 -2.147 6.563 1.00 0.94 H
695
+ ATOM 540 HB3 LYS A 73 3.746 -2.087 8.038 1.00 1.14 H
696
+ ATOM 541 HG2 LYS A 73 4.618 0.123 7.245 1.00 0.99 H
697
+ ATOM 542 HG3 LYS A 73 3.386 0.082 5.980 1.00 0.86 H
698
+ ATOM 543 HD2 LYS A 73 2.205 1.205 7.619 1.00 1.48 H
699
+ ATOM 544 HD3 LYS A 73 1.798 -0.460 8.034 1.00 1.74 H
700
+ ATOM 545 HE2 LYS A 73 3.790 -0.463 9.590 1.00 2.10 H
701
+ ATOM 546 HE3 LYS A 73 3.925 1.273 9.306 1.00 1.86 H
702
+ ATOM 547 HZ1 LYS A 73 1.288 0.886 9.857 1.00 2.67 H
703
+ ATOM 548 HZ2 LYS A 73 2.071 -0.162 10.938 1.00 2.39 H
704
+ ATOM 549 HZ3 LYS A 73 2.449 1.493 10.933 1.00 2.52 H
705
+ ATOM 550 N GLY A 74 3.574 -3.660 4.816 1.00 1.05 N
706
+ ATOM 551 CA GLY A 74 3.022 -4.120 3.518 1.00 1.31 C
707
+ ATOM 552 C GLY A 74 4.133 -4.723 2.665 1.00 1.55 C
708
+ ATOM 553 O GLY A 74 3.874 -5.345 1.657 1.00 2.18 O
709
+ ATOM 554 H GLY A 74 3.317 -4.111 5.644 1.00 1.59 H
710
+ ATOM 555 HA2 GLY A 74 2.262 -4.868 3.703 1.00 1.53 H
711
+ ATOM 556 HA3 GLY A 74 2.587 -3.281 2.999 1.00 1.37 H
712
+ ATOM 557 N LEU A 75 5.372 -4.562 3.049 1.00 1.60 N
713
+ ATOM 558 CA LEU A 75 6.459 -5.151 2.227 1.00 1.88 C
714
+ ATOM 559 C LEU A 75 6.546 -6.658 2.513 1.00 2.13 C
715
+ ATOM 560 O LEU A 75 7.086 -7.414 1.728 1.00 2.51 O
716
+ ATOM 561 CB LEU A 75 7.784 -4.461 2.539 1.00 2.41 C
717
+ ATOM 562 CG LEU A 75 8.356 -5.093 3.781 1.00 2.93 C
718
+ ATOM 563 CD1 LEU A 75 9.441 -6.100 3.403 1.00 3.76 C
719
+ ATOM 564 CD2 LEU A 75 8.939 -4.009 4.691 1.00 3.56 C
720
+ ATOM 565 H LEU A 75 5.582 -4.062 3.866 1.00 1.86 H
721
+ ATOM 566 HA LEU A 75 6.231 -5.012 1.198 1.00 2.20 H
722
+ ATOM 567 HB2 LEU A 75 8.464 -4.584 1.705 1.00 2.89 H
723
+ ATOM 568 HB3 LEU A 75 7.613 -3.410 2.718 1.00 2.74 H
724
+ ATOM 569 HG LEU A 75 7.553 -5.602 4.283 1.00 2.98 H
725
+ ATOM 570 HD11 LEU A 75 9.875 -5.827 2.450 1.00 4.10 H
726
+ ATOM 571 HD12 LEU A 75 10.207 -6.105 4.168 1.00 4.16 H
727
+ ATOM 572 HD13 LEU A 75 8.999 -7.082 3.324 1.00 4.08 H
728
+ ATOM 573 HD21 LEU A 75 9.358 -3.217 4.083 1.00 3.78 H
729
+ ATOM 574 HD22 LEU A 75 8.156 -3.606 5.315 1.00 3.96 H
730
+ ATOM 575 HD23 LEU A 75 9.715 -4.434 5.313 1.00 3.95 H
731
+ ATOM 576 N PHE A 76 5.995 -7.109 3.616 1.00 2.54 N
732
+ ATOM 577 CA PHE A 76 6.033 -8.575 3.923 1.00 3.42 C
733
+ ATOM 578 C PHE A 76 4.678 -9.203 3.574 1.00 4.09 C
734
+ ATOM 579 O PHE A 76 3.672 -8.540 3.760 1.00 4.51 O
735
+ ATOM 580 CB PHE A 76 6.311 -8.794 5.413 1.00 4.10 C
736
+ ATOM 581 CG PHE A 76 7.511 -9.689 5.590 1.00 4.58 C
737
+ ATOM 582 CD1 PHE A 76 7.383 -11.078 5.459 1.00 4.90 C
738
+ ATOM 583 CD2 PHE A 76 8.749 -9.126 5.900 1.00 5.16 C
739
+ ATOM 584 CE1 PHE A 76 8.501 -11.901 5.639 1.00 5.67 C
740
+ ATOM 585 CE2 PHE A 76 9.865 -9.944 6.085 1.00 5.89 C
741
+ ATOM 586 CZ PHE A 76 9.742 -11.331 5.955 1.00 6.09 C
742
+ ATOM 587 OXT PHE A 76 4.671 -10.340 3.131 1.00 4.57 O
743
+ ATOM 588 H PHE A 76 5.549 -6.495 4.231 1.00 2.57 H
744
+ ATOM 589 HA PHE A 76 6.809 -9.044 3.338 1.00 3.50 H
745
+ ATOM 590 HB2 PHE A 76 6.513 -7.843 5.882 1.00 4.22 H
746
+ ATOM 591 HB3 PHE A 76 5.448 -9.255 5.880 1.00 4.61 H
747
+ ATOM 592 HD1 PHE A 76 6.424 -11.517 5.220 1.00 4.87 H
748
+ ATOM 593 HD2 PHE A 76 8.834 -8.058 5.998 1.00 5.33 H
749
+ ATOM 594 HE1 PHE A 76 8.404 -12.974 5.540 1.00 6.17 H
750
+ ATOM 595 HE2 PHE A 76 10.822 -9.507 6.326 1.00 6.53 H
751
+ ATOM 596 HZ PHE A 76 10.604 -11.962 6.103 1.00 6.80 H
752
+ TER 597 PHE A 76
753
+ MASTER 103 0 0 3 0 0 2 6 596 1 0 3
754
+ END