NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype |
|
|
650819 |
6kh9   |
cing | 2-parsed | STAR | entry | full |
data_6kh9_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_6kh9
_Study_list.ID 1
loop_
_Study.ID
_Study.Name
_Study.Type
_Study.Details
_Study.Entry_ID
_Study.Study_list_ID
1 "Conversion project" NMR . parsed_6kh9 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_6kh9
_Entry.Title "Original constraint list(s)"
_Entry.Version_type original
_Entry.Submission_date .
_Entry.Accession_date .
_Entry.Last_release_date .
_Entry.Original_release_date .
_Entry.Origination .
_Entry.NMR_STAR_version 3.1
_Entry.Original_NMR_STAR_version .
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 6kh9 "Master copy" parsed_6kh9
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_6kh9
_Constraint_stat_list.ID 1
loop_
_Constraint_file.ID
_Constraint_file.Constraint_filename
_Constraint_file.Software_ID
_Constraint_file.Software_label
_Constraint_file.Software_name
_Constraint_file.Block_ID
_Constraint_file.Constraint_type
_Constraint_file.Constraint_subtype
_Constraint_file.Constraint_subsubtype
_Constraint_file.Constraint_number
_Constraint_file.Entry_ID
_Constraint_file.Constraint_stat_list_ID
1 6kh9.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_6kh9 1
1 6kh9.mr . . DYANA/DIANA 2 distance NOE simple 0 parsed_6kh9 1
1 6kh9.mr . . DYANA/DIANA 3 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_6kh9 1
1 6kh9.mr . . "MR format" 4 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_6kh9 1
stop_
save_
save_MR_file_comment_1
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_6kh9
_Org_constr_file_comment.ID 1
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 1
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;
*HEADER HORMONE 14-JUL-19 6KH9
*TITLE SOLUTION STRUCTURE OF BOVINE INSULIN AMYLOID INTERMEDIATE-1
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: INSULIN A CHAIN;
*COMPND 3 CHAIN: A;
*COMPND 4 MOL_ID: 2;
*COMPND 5 MOLECULE: INSULIN B CHAIN;
*COMPND 6 CHAIN: B
*SOURCE MOL_ID: 1;
*SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS;
*SOURCE 3 ORGANISM_COMMON: BOVINE;
*SOURCE 4 ORGANISM_TAXID: 9913;
*SOURCE 5 MOL_ID: 2;
*SOURCE 6 ORGANISM_SCIENTIFIC: BOS TAURUS;
*SOURCE 7 ORGANISM_COMMON: BOVINE;
*SOURCE 8 ORGANISM_TAXID: 9913
*KEYWDS DIABETES, INSULIN, HORMONE
*EXPDTA SOLUTION NMR
*NUMMDL 10
*AUTHOR B.N.RATHA,R.K.KAR,J.B.BRENDER,A.BHUNIA
*REVDAT 1 12-AUG-20 6KH9 0
;
save_
save_DYANA/DIANA_distance_constraints_2
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_6kh9
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type NOE
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 2
_Distance_constraint_list.Details "Generated by Wattos"
loop_
_Dist_constraint_comment_org.ID
_Dist_constraint_comment_org.Comment_text
_Dist_constraint_comment_org.Comment_begin_line
_Dist_constraint_comment_org.Comment_begin_column
_Dist_constraint_comment_org.Comment_end_line
_Dist_constraint_comment_org.Comment_end_column
_Dist_constraint_comment_org.Entry_ID
_Dist_constraint_comment_org.Distance_constraint_list_ID
1 "Restraints file 1: 18hrs_revised_4.dist.upl" 1 1 1 45 parsed_6kh9 1
stop_
loop_
_Dist_constraint_parse_err.ID
_Dist_constraint_parse_err.Content
_Dist_constraint_parse_err.Begin_line
_Dist_constraint_parse_err.Begin_column
_Dist_constraint_parse_err.End_line
_Dist_constraint_parse_err.End_column
_Dist_constraint_parse_err.Entry_ID
_Dist_constraint_parse_err.Distance_constraint_list_ID
1 "1 GLY A QA 2 ILE H A 2 3.8" 2 1 2 76 parsed_6kh9 1
2 "2 ILE A HB 2 ILE H A 2 3.4" 3 1 3 76 parsed_6kh9 1
3 "2 ILE A MD 2 ILE H A 2 3.8" 4 1 4 76 parsed_6kh9 1
4 "2 ILE A MG 2 ILE H A 2 4" 5 1 5 74 parsed_6kh9 1
5 "2 ILE A HA 3 VAL H A 2 3" 6 1 6 74 parsed_6kh9 1
6 "2 ILE A H 3 VAL H A 2 3" 7 1 7 74 parsed_6kh9 1
7 "2 ILE A HB 3 VAL H A 2 3.5" 8 1 8 76 parsed_6kh9 1
8 "2 ILE A MG 3 VAL H A 2 4" 9 1 9 74 parsed_6kh9 1
9 "2 ILE A HB 19 TYR QE A 2 4.2" 10 1 10 76 parsed_6kh9 1
10 "2 ILE A QG 19 TYR QE A 2 4.5" 11 1 11 76 parsed_6kh9 1
11 "2 ILE A QG 19 TYR QD A 2 4.5" 12 1 12 76 parsed_6kh9 1
12 "2 ILE A QG 26 TYR QE B 2 5" 13 1 13 74 parsed_6kh9 1
13 "3 VAL A HB 3 VAL H A 2 4" 14 1 14 74 parsed_6kh9 1
14 "3 VAL A QG1 3 VAL H A 2 3.5" 15 1 15 76 parsed_6kh9 1
15 "3 VAL A QG1 4 GLU H A 2 3.5" 16 1 16 76 parsed_6kh9 1
16 "3 VAL A HB 4 GLU H A 2 3.3" 17 1 17 76 parsed_6kh9 1
17 "3 VAL A HA 4 GLU H A 2 3" 18 1 18 74 parsed_6kh9 1
18 "3 VAL A H 4 GLU H A 2 3" 19 1 19 74 parsed_6kh9 1
19 "3 VAL A QG1 4 GLU H A 2 3.5" 20 1 20 76 parsed_6kh9 1
20 "3 VAL A QG2 4 GLU H A 2 3.5" 21 1 21 76 parsed_6kh9 1
21 "4 GLU A QB 4 GLU H A 2 3.3" 22 1 22 76 parsed_6kh9 1
22 "4 GLU A QG 4 GLU H A 2 4" 23 1 23 74 parsed_6kh9 1
23 "4 GLU A HA 7 CYS QB A 2 3.3" 24 1 24 76 parsed_6kh9 1
24 "4 GLU A H 5 GLN H A 2 3" 25 1 25 74 parsed_6kh9 1
25 "4 GLU A HA 5 GLN H A 2 3" 26 1 26 74 parsed_6kh9 1
26 "4 GLU A QB 5 GLN H A 2 3.5" 27 1 27 76 parsed_6kh9 1
27 "5 GLN A QB 5 GLN H A 2 3.8" 28 1 28 76 parsed_6kh9 1
28 "5 GLN A QG 5 GLN H A 2 3.8" 29 1 29 76 parsed_6kh9 1
29 "5 GLN A HA 8 ALA MB A 2 3.1" 30 1 30 76 parsed_6kh9 1
30 "5 GLN A H 6 CYS H A 2 3.5" 31 1 31 76 parsed_6kh9 1
31 "5 GLN A HA 6 CYS H A 2 3" 32 1 32 74 parsed_6kh9 1
32 "5 GLN A QB 6 CYS H A 2 3.5" 33 1 33 76 parsed_6kh9 1
33 "6 CYS A QB 6 CYS H A 2 3" 34 1 34 74 parsed_6kh9 1
34 "6 CYS A HA 7 CYS H A 2 3" 35 1 35 74 parsed_6kh9 1
35 "6 CYS A QB 7 CYS H A 2 3.5" 36 1 36 76 parsed_6kh9 1
36
;
6 CYS A SG 11 CYS SG A 2 0.5
#6 CYS A CA 11 CYS CA A 2 4.8
#6 CYS A CB 11 CYS CB A 2 4.1
;
37 1 39 76 parsed_6kh9 1
37 "7 CYS A QB 7 CYS H A 2 3" 40 1 40 74 parsed_6kh9 1
38 "7 CYS A HA 8 ALA H A 2 3" 41 1 41 74 parsed_6kh9 1
39
;
7 CYS A SG 7 CYS SG B 2 0.5
#7 CYS A CA 7 CYS CA B 2 4.6
#7 CYS A CB 7 CYS CB B 2 3.9
;
42 1 44 76 parsed_6kh9 1
40 "8 ALA A QB 8 ALA H A 2 2.8" 45 1 45 76 parsed_6kh9 1
41 "8 ALA A HA 9 SER H A 2 3.2" 46 1 46 76 parsed_6kh9 1
42 "9 SER A HB2 9 SER H A 2 3.5" 47 1 47 76 parsed_6kh9 1
43 "9 SER A HB3 9 SER H A 2 3.5" 48 1 48 76 parsed_6kh9 1
44 "9 SER A HA 10 VAL H A 2 3" 49 1 49 74 parsed_6kh9 1
45 "9 SER A HB2 10 VAL H A 2 3.5" 50 1 50 76 parsed_6kh9 1
46 "9 SER A HB3 10 VAL H A 2 3.5" 51 1 51 76 parsed_6kh9 1
47 "10 VAL A HB 10 VAL H A 2 3.5" 52 1 52 76 parsed_6kh9 1
48 "10 VAL A QG1 10 VAL H A 2 3.2" 53 1 53 76 parsed_6kh9 1
49
;
10 VAL A QG2 10 VAL H A 2 3.2
#10 VAL A QG2 25 GLN H A 2 3.8
;
54 1 55 76 parsed_6kh9 1
50 "10 VAL A QG1 26 HIS HE A 2 3.6" 56 1 56 76 parsed_6kh9 1
51 "10 VAL A HA 11 CYS H A 2 3.5" 57 1 57 76 parsed_6kh9 1
52 "11 CYS A H 12 SER H A 2 3.8" 58 1 58 76 parsed_6kh9 1
53 "11 CYS A HA 12 SER H A 2 3.5" 59 1 59 76 parsed_6kh9 1
54 "12 SER A HB2 12 SER H A 2 3.8" 60 1 60 76 parsed_6kh9 1
55 "12 SER A HB3 12 SER H A 2 3.5" 61 1 61 76 parsed_6kh9 1
56 "12 SER A H 13 LEU H A 2 3.5" 62 1 62 76 parsed_6kh9 1
57 "12 SER A HA 13 LEU H A 2 3.5" 63 1 63 76 parsed_6kh9 1
58 "12 SER A HB2 13 LEU H A 2 3.8" 64 1 64 76 parsed_6kh9 1
59 "12 SER A HB3 13 LEU H A 2 3.8" 65 1 65 76 parsed_6kh9 1
60 "12 SER A HB3 14 TYR QE A 2 4.8" 66 1 66 76 parsed_6kh9 1
61 "12 SER A HB2 14 TYR QE A 2 4.8" 67 1 67 76 parsed_6kh9 1
62 "12 SER A HB2 15 GLN H A 2 4.1" 68 1 68 76 parsed_6kh9 1
63 "12 SER A HA 15 GLN H A 2 5" 69 1 69 74 parsed_6kh9 1
64 "12 SER A HB2 14 TYR H A 2 4.6" 70 1 70 76 parsed_6kh9 1
65 "13 LEU A HG 13 LEU H A 2 4" 71 1 71 74 parsed_6kh9 1
66 "13 LEU A QB 13 LEU H A 2 3.8" 72 1 72 76 parsed_6kh9 1
67 "13 LEU A QD1 13 LEU H A 2 4.4" 73 1 73 76 parsed_6kh9 1
68 "13 LEU A QD2 13 LEU H A 2 4.4" 74 1 74 76 parsed_6kh9 1
69
;
13 LEU A HA 14 TYR H A 2 3
#13 LEU A QD2 14 TYR H A 2 4.8
#13 LEU A QD1 14 TYR H A 2 4.8
#13 LEU A QD2 14 TYR H A 2 4.8
;
75 1 78 76 parsed_6kh9 1
70 "13 LEU A QB 14 TYR H A 2 3.5" 79 1 79 76 parsed_6kh9 1
71 "13 LEU A HA 15 GLN H A 2 4.3" 80 1 80 76 parsed_6kh9 1
72 "13 LEU A QD1 15 GLN H A 2 5" 81 1 81 74 parsed_6kh9 1
73 "13 LEU A QD1 15 GLN H A 2 4.7" 82 1 82 76 parsed_6kh9 1
74 "13 LEU A HA 16 LEU QB A 2 3.5" 83 1 83 76 parsed_6kh9 1
75 "13 LEU A HA 17 GLU H A 2 4.2" 84 1 84 76 parsed_6kh9 1
76 "13 LEU A QD1 1 PHE QD B 2 5.2" 85 1 85 76 parsed_6kh9 1
77 "13 LEU A QD2 1 PHE QD B 2 5.2" 86 1 86 76 parsed_6kh9 1
78 "14 TYR A HA 17 GLU QB A 2 3.3" 87 1 87 76 parsed_6kh9 1
79 "14 TYR A H 14 TYR QE A 2 4.5" 88 1 88 76 parsed_6kh9 1
80 "14 TYR A H 14 TYR QD A 2 4.2" 89 1 89 76 parsed_6kh9 1
81 "14 TYR A HB3 14 TYR QE A 2 3.5" 90 1 90 76 parsed_6kh9 1
82 "14 TYR A HB3 14 TYR QD A 2 3.5" 91 1 91 76 parsed_6kh9 1
83 "14 TYR A HB2 14 TYR H A 2 3.5" 92 1 92 76 parsed_6kh9 1
84 "14 TYR A HB3 14 TYR H A 2 4" 93 1 93 74 parsed_6kh9 1
85 "14 TYR A HB2 15 GLN H A 2 3.6" 94 1 94 76 parsed_6kh9 1
86 "14 TYR A HB3 15 GLN H A 2 3.6" 95 1 95 76 parsed_6kh9 1
87 "14 TYR A HA 18 ASN H A 2 4.2" 96 1 96 76 parsed_6kh9 1
88
;
14 TYR A HA 15 GLN H A 2 3.3
#14 TYR A HA 18 ASN H A 2 4.2
;
97 1 98 76 parsed_6kh9 1
89 "15 GLN A H 15 GLN QE2 A 2 4.8" 99 1 99 76 parsed_6kh9 1
90 "15 GLN A HB2 15 GLN H A 2 3.4" 100 1 100 76 parsed_6kh9 1
91 "15 GLN A HB3 15 GLN H A 2 3.6" 101 1 101 76 parsed_6kh9 1
92 "15 GLN A QG 15 GLN H A 2 3.5" 102 1 102 76 parsed_6kh9 1
93 "15 GLN A HA 16 LEU H A 2 3.2" 103 1 103 76 parsed_6kh9 1
94 "15 GLN A HB2 16 LEU H A 2 3.5" 104 1 104 76 parsed_6kh9 1
95 "15 GLN A QG 16 LEU H A 2 4.2" 105 1 105 76 parsed_6kh9 1
96 "15 GLN A H 16 LEU H A 2 2.8" 106 1 106 76 parsed_6kh9 1
97 "16 LEU A HB2 16 LEU H A 2 3" 107 1 107 74 parsed_6kh9 1
98 "16 LEU A HB3 16 LEU H A 2 3" 108 1 108 74 parsed_6kh9 1
99 "16 LEU A HG 16 LEU H A 2 3" 109 1 109 74 parsed_6kh9 1
100 "16 LEU A QD1 16 LEU H A 2 4" 110 1 110 74 parsed_6kh9 1
101 "16 LEU A QD2 16 LEU H A 2 4" 111 1 111 74 parsed_6kh9 1
102 "16 LEU A HA 17 GLU H A 2 3" 112 1 112 74 parsed_6kh9 1
103 "16 LEU A QB 17 GLU H A 2 3.5" 113 1 113 76 parsed_6kh9 1
104 "16 LEU A QD1 17 GLU H A 2 4.8" 114 1 114 76 parsed_6kh9 1
105 "16 LEU A QD2 17 GLU H A 2 4" 115 1 115 74 parsed_6kh9 1
106 "17 GLU A HG2 17 GLU H A 2 3" 116 1 116 74 parsed_6kh9 1
107 "17 GLU A QB 17 GLU H A 2 3" 117 1 117 74 parsed_6kh9 1
108 "17 GLU A HA 18 ASN H A 2 3" 118 1 118 74 parsed_6kh9 1
109 "17 GLU A QB 18 ASN H A 2 5.2" 119 1 119 76 parsed_6kh9 1
110 "18 ASN A H 19 TYR H A 2 4" 120 1 120 74 parsed_6kh9 1
111 "18 ASN A HA 18 ASN QD2 A 2 3" 121 1 121 74 parsed_6kh9 1
112 "18 ASN A HA 19 TYR H A 2 4" 122 1 122 74 parsed_6kh9 1
113 "18 ASN A HB2 18 ASN H A 2 4" 123 1 123 74 parsed_6kh9 1
114 "18 ASN A HB3 18 ASN H A 2 4" 124 1 124 74 parsed_6kh9 1
115 "18 ASN A HB2 18 ASN QD2 A 2 3.6" 125 1 125 76 parsed_6kh9 1
116 "18 ASN A HB2 19 TYR QE A 2 5.2" 126 1 126 76 parsed_6kh9 1
117 "18 ASN A HB2 19 TYR QD A 2 5.2" 127 1 127 76 parsed_6kh9 1
118 "18 ASN A HB3 18 ASN H A 2 3.3" 128 1 128 76 parsed_6kh9 1
119 "18 ASN A HB3 18 ASN H A 2 4.4" 129 1 129 76 parsed_6kh9 1
120 "18 ASN A HB3 18 ASN QD2 A 2 4.2" 130 1 130 76 parsed_6kh9 1
121 "18 ASN A HB3 18 ASN QD2 A 2 3.5" 131 1 131 76 parsed_6kh9 1
122 "18 ASN A HB3 19 TYR H A 2 3.8" 132 1 132 76 parsed_6kh9 1
123 "18 ASN A HB3 19 TYR H A 2 3.8" 133 1 133 76 parsed_6kh9 1
124 "19 TYR A H 19 TYR QE A 2 4.5" 134 1 134 76 parsed_6kh9 1
125 "19 TYR A H 19 TYR QD A 2 4.2" 135 1 135 76 parsed_6kh9 1
126 "19 TYR A HA 19 TYR QE A 2 3.5" 136 1 136 76 parsed_6kh9 1
127 "19 TYR A HA 19 TYR QD A 2 3.5" 137 1 137 76 parsed_6kh9 1
128 "19 TYR A HA 20 CYS H A 2 3.5" 138 1 138 76 parsed_6kh9 1
129 "19 TYR A HB2 19 TYR QE A 2 3" 139 1 139 74 parsed_6kh9 1
130 "19 TYR A HB2 19 TYR QD A 2 3.2" 140 1 140 76 parsed_6kh9 1
131 "19 TYR A HB2 19 TYR H A 2 3.2" 141 1 141 76 parsed_6kh9 1
132 "19 TYR A HB2 20 CYS H A 2 4.5" 142 1 142 76 parsed_6kh9 1
133 "19 TYR A HB3 20 CYS H A 2 4.2" 143 1 143 76 parsed_6kh9 1
134 "19 TYR A HB3 19 TYR QE A 2 3.8" 144 1 144 76 parsed_6kh9 1
135 "19 TYR A HB3 19 TYR H A 2 4" 145 1 145 74 parsed_6kh9 1
136 "20 CYS A HB2 20 CYS H A 2 3.6" 146 1 146 76 parsed_6kh9 1
137 "20 CYS A HB3 20 CYS H A 2 3.6" 147 1 147 76 parsed_6kh9 1
138 "20 CYS A H 21 ASN H A 2 3.3" 148 1 148 76 parsed_6kh9 1
139
;
20 CYS A SG 19 CYS SG A 2 0.5
#20 CYS A CA 19 CYS CA A 2 5.5
#20 CYS A CB 19 CYS CB A 2 3.8
;
149 1 151 76 parsed_6kh9 1
140 "21 ASN A HA 3 ASN H A 2 3.3" 152 1 152 76 parsed_6kh9 1
141 "21 ASN A HA 3 ASN QD2 A 2 3.9" 153 1 153 76 parsed_6kh9 1
142 "21 ASN A QB 21 ASN H A 2 3.5" 154 1 154 76 parsed_6kh9 1
143 "21 ASN A QB 3 ASN H A 2 3.5" 155 1 155 76 parsed_6kh9 1
144
;
21 ASN A QB 3 ASN QD2 A 2 3.8
#1 PHE A QB 1 PHE H A 2 3.5
;
156 1 157 76 parsed_6kh9 1
145 "1 PHE A HA 2 VAL H B 2 3" 158 1 158 74 parsed_6kh9 1
146 "1 PHE A QB 2 VAL H B 2 3.5" 159 1 159 76 parsed_6kh9 1
147 "2 VAL A HB 2 VAL H B 2 3.7" 160 1 160 76 parsed_6kh9 1
148 "2 VAL A QQG 2 VAL H B 2 3" 161 1 161 74 parsed_6kh9 1
149 "2 VAL A QQG 3 ASN H A 2 3.6" 162 1 162 76 parsed_6kh9 1
150 "2 VAL A HB 3 ASN H A 2 3.5" 163 1 163 76 parsed_6kh9 1
151 "2 VAL B HA 3 ASN H B 2 3" 164 1 164 74 parsed_6kh9 1
152 "2 VAL B H 3 ASN H B 2 2.8" 165 1 165 76 parsed_6kh9 1
153 "3 ASN B H 3 ASN HD21 B 2 4" 166 1 166 74 parsed_6kh9 1
154 "3 ASN B H 3 ASN HD22 B 2 4" 167 1 167 74 parsed_6kh9 1
155 "3 ASN B QB 3 ASN H B 2 3.5" 168 1 168 76 parsed_6kh9 1
156 "3 ASN B H 4 GLN H B 2 2.8" 169 1 169 76 parsed_6kh9 1
157 "3 ASN B HA 4 GLN H B 2 3.2" 170 1 170 76 parsed_6kh9 1
158 "3 ASN B QB 4 GLN H B 2 3.5" 171 1 171 76 parsed_6kh9 1
159 "3 ASN B QB 5 HIS H B 2 5" 172 1 172 74 parsed_6kh9 1
160 "4 GLN B H 4 GLN QE2 B 2 4.8" 173 1 173 76 parsed_6kh9 1
161 "4 GLN B HB2 4 GLN H B 2 3.4" 174 1 174 76 parsed_6kh9 1
162 "4 GLN B HB3 4 GLN H B 2 3.4" 175 1 175 76 parsed_6kh9 1
163 "4 GLN B QG 4 GLN H B 2 3.5" 176 1 176 76 parsed_6kh9 1
164 "4 GLN B H 5 HIS H B 2 3.2" 177 1 177 76 parsed_6kh9 1
165 "4 GLN B HA 5 HIS H B 2 3.2" 178 1 178 76 parsed_6kh9 1
166 "4 GLN B QB 5 HIS H B 2 3.5" 179 1 179 76 parsed_6kh9 1
167 "4 GLN B QG 5 HIS H B 2 3.8" 180 1 180 76 parsed_6kh9 1
168 "5 HIS B H 5 HIS HE1 B 2 5" 181 1 181 74 parsed_6kh9 1
169 "5 HIS B HA 5 HIS H B 2 3" 182 1 182 74 parsed_6kh9 1
170 "5 HIS B HB3 5 HIS H B 2 3.4" 183 1 183 76 parsed_6kh9 1
171 "5 HIS B HB2 5 HIS H B 2 3.4" 184 1 184 76 parsed_6kh9 1
172 "5 HIS B HB2 6 LEU H B 2 3.5" 185 1 185 76 parsed_6kh9 1
173 "5 HIS B HB3 6 LEU H B 2 3.5" 186 1 186 76 parsed_6kh9 1
174 "5 HIS B HA 6 LEU H B 2 3.5" 187 1 187 76 parsed_6kh9 1
175 "5 HIS B H 6 LEU H B 2 3.3" 188 1 188 76 parsed_6kh9 1
176 "6 LEU B HG 6 LEU H B 2 4.7" 189 1 189 76 parsed_6kh9 1
177 "6 LEU B HB2 6 LEU H B 2 3.5" 190 1 190 76 parsed_6kh9 1
178 "6 LEU B HB3 6 LEU H B 2 3.5" 191 1 191 76 parsed_6kh9 1
179 "6 LEU B QD1 6 LEU H B 2 4.7" 192 1 192 76 parsed_6kh9 1
180 "6 LEU B H 7 CYS H B 2 3" 193 1 193 74 parsed_6kh9 1
181 "6 LEU B HA 7 CYS H B 2 4" 194 1 194 74 parsed_6kh9 1
182 "6 LEU B QB 7 CYS H B 2 3.7" 195 1 195 76 parsed_6kh9 1
183 "6 LEU B QD1 7 CYS H B 2 4" 196 1 196 74 parsed_6kh9 1
184 "6 LEU B QD1 10 HIS H B 2 4" 197 1 197 74 parsed_6kh9 1
185 "7 CYS B HB2 7 CYS H B 2 3.2" 198 1 198 76 parsed_6kh9 1
186 "7 CYS B HB3 7 CYS H B 2 3.2" 199 1 199 76 parsed_6kh9 1
187 "7 CYS B QB 8 GLY H B 2 3.5" 200 1 200 76 parsed_6kh9 1
188 "7 CYS B HA 8 GLY H B 2 3.5" 201 1 201 76 parsed_6kh9 1
189 "7 CYS B H 8 CYS H B 2 4" 202 1 202 74 parsed_6kh9 1
190 "8 GLY B QA 9 SER H B 2 3.3" 203 1 203 76 parsed_6kh9 1
191 "9 SER B HB2 9 SER H B 2 3.6" 204 1 204 76 parsed_6kh9 1
192 "9 SER B HB3 9 SER H B 2 3.6" 205 1 205 76 parsed_6kh9 1
193 "9 SER B H 10 HIS H B 2 4" 206 1 206 74 parsed_6kh9 1
194 "9 SER B HA 10 HIS H B 2 3.5" 207 1 207 76 parsed_6kh9 1
195 "9 SER B HB3 10 HIS H B 2 3.5" 208 1 208 76 parsed_6kh9 1
196 "9 SER B HB2 10 HIS H B 2 3.5" 209 1 209 76 parsed_6kh9 1
197 "9 SER B HA 12 VAL H B 2 3.3" 210 1 210 76 parsed_6kh9 1
198 "10 HIS B H 10 HIS HE1 B 2 4.5" 211 1 211 76 parsed_6kh9 1
199 "10 HIS B HB3 10 HIS H B 2 3.2" 212 1 212 76 parsed_6kh9 1
200 "10 HIS B HB2 10 HIS H B 2 3.2" 213 1 213 76 parsed_6kh9 1
201 "10 HIS B HA 11 LEU H B 2 2.8" 214 1 214 76 parsed_6kh9 1
202 "10 HIS B HB3 11 LEU H B 2 3.4" 215 1 215 76 parsed_6kh9 1
203 "10 HIS B HB3 11 LEU H B 2 3.5" 216 1 216 76 parsed_6kh9 1
204 "10 HIS B H 11 LEU H B 2 2.8" 217 1 217 76 parsed_6kh9 1
205 "10 HIS B HA 13 GLU QB B 2 3.5" 218 1 218 76 parsed_6kh9 1
206 "10 HIS B HA 13 GLU H B 2 3.3" 219 1 219 76 parsed_6kh9 1
207 "10 HIS B HA 14 ALA H B 2 4.2" 220 1 220 76 parsed_6kh9 1
208 "11 LEU B HA 14 ALA H B 2 3.3" 221 1 221 76 parsed_6kh9 1
209 "11 LEU B QB 11 LEU H B 2 3.5" 222 1 222 76 parsed_6kh9 1
210 "11 LEU B QD1 11 LEU H B 2 3.8" 223 1 223 76 parsed_6kh9 1
211 "11 LEU B QD2 11 LEU H B 2 3.8" 224 1 224 76 parsed_6kh9 1
212 "11 LEU B H 12 VAL H B 2 3.5" 225 1 225 76 parsed_6kh9 1
213 "11 LEU B HA 12 VAL H B 2 3" 226 1 226 74 parsed_6kh9 1
214 "11 LEU B QB 12 VAL H B 2 3.5" 227 1 227 76 parsed_6kh9 1
215 "11 LEU B QD1 12 VAL H B 2 4" 228 1 228 74 parsed_6kh9 1
216 "11 LEU B QD2 12 VAL H B 2 4" 229 1 229 74 parsed_6kh9 1
217 "12 VAL B HB 12 VAL H B 2 3.5" 230 1 230 76 parsed_6kh9 1
218 "12 VAL B QG2 12 VAL H B 2 3.9" 231 1 231 76 parsed_6kh9 1
219 "12 VAL B QG1 12 VAL H B 2 3.9" 232 1 232 76 parsed_6kh9 1
220 "12 VAL B HA 13 GLU H B 2 3.3" 233 1 233 76 parsed_6kh9 1
221 "12 VAL B QG2 13 GLU H B 2 4.8" 234 1 234 76 parsed_6kh9 1
222 "12 VAL B QG1 13 GLU H B 2 4.8" 235 1 235 76 parsed_6kh9 1
223 "12 VAL B HB 13 GLU H B 2 3.4" 236 1 236 76 parsed_6kh9 1
224 "12 VAL B HA 15 LEU QB B 2 3.3" 237 1 237 76 parsed_6kh9 1
225 "12 VAL B HA 15 LEU H B 2 3.3" 238 1 238 76 parsed_6kh9 1
226 "13 GLU B QB 13 GLU H B 2 3.6" 239 1 239 76 parsed_6kh9 1
227 "13 GLU B QG 13 GLU H B 2 3.9" 240 1 240 76 parsed_6kh9 1
228 "13 GLU B QB 14 ALA H B 2 3.6" 241 1 241 76 parsed_6kh9 1
229 "13 GLU B HA 14 ALA H B 2 3" 242 1 242 74 parsed_6kh9 1
230 "13 GLU B QB 14 ALA H B 2 3.5" 243 1 243 76 parsed_6kh9 1
231 "13 GLU B HA 15 LEU H B 2 4.3" 244 1 244 76 parsed_6kh9 1
232 "14 ALA B QB 14 ALA H B 2 3.6" 245 1 245 76 parsed_6kh9 1
233 "14 ALA B H 15 LEU H B 2 3.5" 246 1 246 76 parsed_6kh9 1
234 "14 ALA B H 13 GLU H B 2 3" 247 1 247 74 parsed_6kh9 1
235 "14 ALA B QB 15 LEU H B 2 3.5" 248 1 248 76 parsed_6kh9 1
236 "14 ALA B HA 17 LEU QB B 2 3.3" 249 1 249 76 parsed_6kh9 1
237 "14 ALA B HA 17 LEU H B 2 3.3" 250 1 250 76 parsed_6kh9 1
238 "15 LEU B QB 15 LEU H B 2 3.5" 251 1 251 76 parsed_6kh9 1
239 "15 LEU B QD1 15 LEU H B 2 3.9" 252 1 252 76 parsed_6kh9 1
240 "15 LEU B QD2 15 LEU H B 2 3.9" 253 1 253 76 parsed_6kh9 1
241 "15 LEU B QD2 16 TYR H B 2 4" 254 1 254 74 parsed_6kh9 1
242 "15 LEU B QB 16 TYR H B 2 3.5" 255 1 255 76 parsed_6kh9 1
243 "15 LEU B HA 16 TYR H B 2 3" 256 1 256 74 parsed_6kh9 1
244 "15 LEU B HA 18 VAL H B 2 3.3" 257 1 257 76 parsed_6kh9 1
245 "15 LEU B HA 19 CYS H B 2 4.2" 258 1 258 76 parsed_6kh9 1
246 "16 TYR B H 16 TYR QE B 2 5" 259 1 259 74 parsed_6kh9 1
247 "16 TYR B HB3 16 TYR H B 2 3.5" 260 1 260 76 parsed_6kh9 1
248 "16 TYR B HB2 16 TYR H B 2 3.5" 261 1 261 76 parsed_6kh9 1
249 "16 TYR B HB3 17 LEU H B 2 3.5" 262 1 262 76 parsed_6kh9 1
250 "16 TYR B HA 17 LEU H B 2 3.3" 263 1 263 76 parsed_6kh9 1
251 "16 TYR B QB 17 THR H B 2 3.5" 264 1 264 76 parsed_6kh9 1
252 "16 TYR B HA 17 THR H B 2 3.3" 265 1 265 76 parsed_6kh9 1
253 "17 LEU B HB2 17 LEU H B 2 3.6" 266 1 266 76 parsed_6kh9 1
254 "17 LEU B HB3 17 LEU H B 2 3.4" 267 1 267 76 parsed_6kh9 1
255 "17 LEU B HG 17 LEU H B 2 4" 268 1 268 74 parsed_6kh9 1
256 "17 LEU B QD1 17 LEU H B 2 4.2" 269 1 269 76 parsed_6kh9 1
257 "17 LEU B HA 18 VAL H B 2 3.4" 270 1 270 76 parsed_6kh9 1
258 "17 LEU B H 16 TYR H B 2 4.8" 271 1 271 76 parsed_6kh9 1
259 "17 LEU B HA 19 CYS H B 2 4.4" 272 1 272 76 parsed_6kh9 1
260 "17 LEU B QB 18 VAL H B 2 3.5" 273 1 273 76 parsed_6kh9 1
261 "17 LEU B QD1 18 VAL H B 2 3.7" 274 1 274 76 parsed_6kh9 1
262 "18 VAL B HB 18 VAL H B 2 3.5" 275 1 275 76 parsed_6kh9 1
263 "18 VAL B QG1 18 VAL H B 2 3.7" 276 1 276 76 parsed_6kh9 1
264 "18 VAL B QG2 18 VAL H B 2 3.7" 277 1 277 76 parsed_6kh9 1
265 "18 VAL B H 19 CYS H B 2 2.8" 278 1 278 76 parsed_6kh9 1
266
;
18 VAL B HA 19 CYS H B 2 3.3
#18 VAL B QB 19 CYS H B 2 3.5
;
279 1 280 76 parsed_6kh9 1
267 "19 CYS B HB3 19 CYS H B 2 3.3" 281 1 281 76 parsed_6kh9 1
268 "19 CYS B HB2 19 CYS H B 2 3.5" 282 1 282 76 parsed_6kh9 1
269 "19 CYS B HA 20 GLY H B 2 3.8" 283 1 283 76 parsed_6kh9 1
270 "19 CYS B HB2 20 GLY H B 2 3.5" 284 1 284 76 parsed_6kh9 1
271 "19 CYS B HB3 20 GLY H B 2 3.5" 285 1 285 76 parsed_6kh9 1
272 "19 CYS B H 20 GLY H B 2 3.5" 286 1 286 76 parsed_6kh9 1
273 "19 CYS B H 22 ARG H B 2 4.4" 287 1 287 76 parsed_6kh9 1
274 "20 GLY B H 21 GLU H B 2 4.6" 288 1 288 76 parsed_6kh9 1
275 "20 GLY B QA 21 GLU H B 2 3.2" 289 1 289 76 parsed_6kh9 1
276 "21 GLU B HB2 21 GLU H B 2 3.5" 290 1 290 76 parsed_6kh9 1
277 "21 GLU B HB3 21 GLU H B 2 3.5" 291 1 291 76 parsed_6kh9 1
278 "21 GLU B QG 21 GLU H B 2 3.7" 292 1 292 76 parsed_6kh9 1
279 "21 GLU B H 22 ARG H B 2 3.5" 293 1 293 76 parsed_6kh9 1
280 "21 GLU B HA 22 ARG H B 2 3.2" 294 1 294 76 parsed_6kh9 1
281 "22 ARG B QB 22 ARG H B 2 3.5" 295 1 295 76 parsed_6kh9 1
282 "22 ARG B QD 22 ARG H B 2 3.7" 296 1 296 76 parsed_6kh9 1
283 "22 ARG B QG 22 ARG H B 2 3.5" 297 1 297 76 parsed_6kh9 1
284 "22 ARG B QG 23 GLY H B 2 4.2" 298 1 298 76 parsed_6kh9 1
285 "22 ARG B QB 23 GLY H B 2 3.5" 299 1 299 76 parsed_6kh9 1
286 "22 ARG B QD 23 GLY H B 2 4.6" 300 1 300 76 parsed_6kh9 1
287 "22 ARG B HA 23 GLY H B 2 3.3" 301 1 301 76 parsed_6kh9 1
288 "23 GLY B H 22 ARG H B 2 3.5" 302 1 302 76 parsed_6kh9 1
289 "23 GLY B QA 24 PHE H B 2 3.3" 303 1 303 76 parsed_6kh9 1
290 "24 PHE B H 25 PHE H B 2 3.5" 304 1 304 76 parsed_6kh9 1
291 "24 PHE B HB2 24 PHE H B 2 3" 305 1 305 74 parsed_6kh9 1
292 "24 PHE B HB3 24 PHE H B 2 3" 306 1 306 74 parsed_6kh9 1
293 "24 PHE B QD 24 PHE H B 2 3.5" 307 1 307 76 parsed_6kh9 1
294 "24 PHE B QE 24 PHE H B 2 3.5" 308 1 308 76 parsed_6kh9 1
295 "24 PHE B HZ 24 PHE H B 2 5" 309 1 309 74 parsed_6kh9 1
296 "24 PHE B HA 25 PHE H B 2 3.5" 310 1 310 76 parsed_6kh9 1
297 "24 PHE B QB 25 PHE H B 2 3.5" 311 1 311 76 parsed_6kh9 1
298 "25 PHE B HB2 25 PHE H B 2 3.5" 312 1 312 76 parsed_6kh9 1
299 "25 PHE B HB3 25 PHE H B 2 3.5" 313 1 313 76 parsed_6kh9 1
300 "25 PHE B QD 25 PHE H B 2 4" 314 1 314 74 parsed_6kh9 1
301 "25 PHE B QE 25 PHE H B 2 4" 315 1 315 74 parsed_6kh9 1
302 "25 PHE B HA 26 TYR H B 2 4.5" 316 1 316 76 parsed_6kh9 1
303 "25 PHE B QB 26 TYR H B 2 3.3" 317 1 317 76 parsed_6kh9 1
304 "26 TYR B H 26 TYR QE B 2 4.5" 318 1 318 76 parsed_6kh9 1
305 "26 TYR B QB 26 TYR H B 2 3" 319 1 319 74 parsed_6kh9 1
306 "26 TYR B HA 27 THR H B 2 3.7" 320 1 320 76 parsed_6kh9 1
307 "27 THR B HB 27 THR H B 2 3.5" 321 1 321 76 parsed_6kh9 1
308 "27 THR B QG 27 THR H B 2 3.8" 322 1 322 76 parsed_6kh9 1
stop_
save_
save_DYANA/DIANA_dihedral_3
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_6kh9
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 3
_Torsion_angle_constraint_list.Details "Generated by Wattos"
loop_
_TA_constraint_comment_org.ID
_TA_constraint_comment_org.Comment_text
_TA_constraint_comment_org.Comment_begin_line
_TA_constraint_comment_org.Comment_begin_column
_TA_constraint_comment_org.Comment_end_line
_TA_constraint_comment_org.Comment_end_column
_TA_constraint_comment_org.Entry_ID
_TA_constraint_comment_org.Torsion_angle_constraint_list_ID
1 "Restraints file 2: 18hrs_torsion_revised_2.aco" 1 1 1 48 parsed_6kh9 1
2 "Torsion angle constraintS" 2 1 2 64 parsed_6kh9 1
3 "generated from HA secondary chemical shifts" 3 1 3 45 parsed_6kh9 1
stop_
loop_
_TA_constraint_parse_err.ID
_TA_constraint_parse_err.Content
_TA_constraint_parse_err.Begin_line
_TA_constraint_parse_err.Begin_column
_TA_constraint_parse_err.End_line
_TA_constraint_parse_err.End_column
_TA_constraint_parse_err.Entry_ID
_TA_constraint_parse_err.Torsion_angle_constraint_list_ID
1 "2 ILE A PHI -82.44 -42.44" 4 1 4 47 parsed_6kh9 1
2 "2 ILE A PSI -50.92 -10.92" 5 1 5 47 parsed_6kh9 1
3 "3 VAL A PHI -89.16 -49.16" 6 1 6 47 parsed_6kh9 1
4 "3 VAL A PSI -57.96 -17.96" 7 1 7 47 parsed_6kh9 1
5 "4 GLU A PHI -90.92 -50.92" 8 1 8 47 parsed_6kh9 1
6 "4 GLU A PSI -60.6 -20.6" 9 1 9 46 parsed_6kh9 1
7 "5 GLN A PHI -92.55 -52.55" 10 1 10 47 parsed_6kh9 1
8 "7 CYS A PHI -124.88 -84.88" 11 1 11 47 parsed_6kh9 1
9 "7 CYS A PSI -75.68 -35.68" 12 1 12 47 parsed_6kh9 1
10 "8 ALA A PHI -86.71 -48.71" 13 1 13 47 parsed_6kh9 1
11 "8 ALA A PSI -52.77 -12.77" 14 1 14 47 parsed_6kh9 1
12 "9 SER A PHI -119.5 -79.5" 15 1 15 46 parsed_6kh9 1
13 "9 SER A PSI 119.1 159.9" 16 1 16 46 parsed_6kh9 1
14 "10 VAL A PHI -142.1 102.1" 17 1 17 46 parsed_6kh9 1
15 "10 VAL A PSI 95.4 135.4" 18 1 18 46 parsed_6kh9 1
16 "11 CYS A PHI -82.9 -42.9" 19 1 19 46 parsed_6kh9 1
17 "11 CYS A PSI -57.9 -17.9" 20 1 20 46 parsed_6kh9 1
18 "12 SER A PHI -87.7 -47.7" 21 1 21 46 parsed_6kh9 1
19 "13 LEU A PHI -54.3 -34.3" 22 1 22 46 parsed_6kh9 1
20 "13 LEU A PSI -68.44 -48.44" 23 1 23 47 parsed_6kh9 1
21 "14 TYR A PHI -79.84 -49.84" 24 1 24 47 parsed_6kh9 1
22 "14 TYR A PSI -39.84 -29.84" 25 1 25 47 parsed_6kh9 1
23 "17 GLU A PHI -69.61 -49.61" 26 1 26 47 parsed_6kh9 1
24 "18 ASN A PHI -99.17 -59.17" 27 1 27 47 parsed_6kh9 1
25 "18 ASN A PSI -31.73 -18.27" 28 1 28 47 parsed_6kh9 1
26 "2 VAL B PSI -37.92 -20.08" 29 1 29 47 parsed_6kh9 1
27 "3 ASN B PHI -87.3 -47.3" 30 1 30 46 parsed_6kh9 1
28 "3 ASN B PSI -54.9 -14.9" 31 1 31 46 parsed_6kh9 1
29 "5 HIS B PHI -87.7 -47.7" 32 1 32 46 parsed_6kh9 1
30 "6 LEU B PHI -81.3 -61.3" 33 1 33 46 parsed_6kh9 1
31 "6 LEU B PSI -59.9 -21.9" 34 1 34 46 parsed_6kh9 1
32 "7 CYS B PSI -30.4 -19.6" 35 1 35 46 parsed_6kh9 1
33 "8 GLY B PSI -66.2 -26.2" 36 1 36 46 parsed_6kh9 1
34 "9 SER B PHI -77.25 -37.25" 37 1 37 47 parsed_6kh9 1
35 "10 HIS B PHI -92.95 -52.95" 38 1 38 47 parsed_6kh9 1
36 "10 HIS B PSI -47.97 -17.97" 39 1 39 47 parsed_6kh9 1
37 "11 LEU B PHI -85.31 -65.31" 40 1 40 47 parsed_6kh9 1
38 "11 LEU B PSI -51.32 -11.32" 41 1 41 47 parsed_6kh9 1
39 "12 VAL B PHI -87.57 -47.57" 42 1 42 47 parsed_6kh9 1
40 "12 VAL B PSI -55.7 -15.7" 43 1 43 46 parsed_6kh9 1
41 "13 GLU B PHI -88.41 -48.41" 44 1 44 47 parsed_6kh9 1
42 "13 GLU B PSI -55.5 -15.5" 45 1 45 46 parsed_6kh9 1
43 "14 ALA B PHI -88.3 -48.3" 46 1 46 46 parsed_6kh9 1
44 "15 LEU B PHI -81.57 -41.57" 47 1 47 47 parsed_6kh9 1
45 "15 LEU B PSI -59.31 -19.31" 48 1 48 47 parsed_6kh9 1
46 "16 TYR B PHI -80.75 -40.75" 49 1 49 47 parsed_6kh9 1
47 "17 LEU B PHI -96.02 -56.02" 50 1 50 47 parsed_6kh9 1
48 "17 LEU B PSI -60.01 -20.01" 51 1 51 47 parsed_6kh9 1
49 "18 VAL B PHI -95.78 -55.78" 52 1 52 47 parsed_6kh9 1
50 "18 VAL B PSI -60.12 -20.12" 53 1 53 47 parsed_6kh9 1
51 "20 GLY B PHI -88 -48" 54 1 54 44 parsed_6kh9 1
52 "20 GLY B PSI -55.7 -15.7" 55 1 55 46 parsed_6kh9 1
53 "21 GLU B PHI -80.5 -40.5" 56 1 56 46 parsed_6kh9 1
54 "21 GLU B PSI -59.3 -19.3" 57 1 57 46 parsed_6kh9 1
55 "22 ARG B PHI -84.2 -44.2" 58 1 58 46 parsed_6kh9 1
56 "22 ARG B PSI -49.9 -9.9" 59 1 59 45 parsed_6kh9 1
57 "23 GLY B PHI -81.8 -41.8" 60 1 60 46 parsed_6kh9 1
58 "23 GLY B PSI -61.2 -21.2" 61 1 61 46 parsed_6kh9 1
59 "24 PHE B PHI -84.1 -44.1" 62 1 62 46 parsed_6kh9 1
60 "24 PHE B PSI -61 -21" 63 1 63 44 parsed_6kh9 1
stop_
save_
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