NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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481780 |
1hks   |
cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1hks
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 77
_TA_constraint_stats_list.Viol_count 22
_TA_constraint_stats_list.Viol_total 9.86
_TA_constraint_stats_list.Viol_max 1.70
_TA_constraint_stats_list.Viol_rms 0.32
_TA_constraint_stats_list.Viol_average_all_restraints 0.13
_TA_constraint_stats_list.Viol_average_violations_only 0.45
_TA_constraint_stats_list.Cutoff_violation_report 5.00
_TA_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * ID of the restraint list.
* 3 * Number of restraints in list.
* 4 * Number of violated restraints (each model violation is used).
* 5 * Sum of violations in degrees.
* 6 * Maximum violation of a restraint without averaging in any way.
* 7 * Rms of violations over all restraints.
* 8 * Average violation over all restraints.
* 9 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
Threshold for reporting violations (degrees) in the last columns of the next table.
* 10 * This tag.
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
* 2 * Torsion angle name where available.
* 3 * First atom's:
* 4 * Chain identifier (can be absent if none defined)
* 5 * Residue number
* 6 * Residue name
* 7 * Name of (pseudo-)atom
* 8 * Second thru fourth atom's identifiers occupy columns 7 thru 18.
* 19 * Lower bound (degrees)
* 20 * Upper bound (degrees)
* 21 * Average angle in ensemble of models
* 22 * Minimum angle in ensemble of models (counter clockwise from range)
* 23 * Maximum angle in ensemble of models (clockwise from range)
* 24 * Maximum violation (without any averaging)
* 25 * Model number with the maximum violation
* 26 * Number of models with a violation above cutoff
* 27 * List of models with a violation above cutoff. See description above.
* 28 * Administrative tag
* 29 * Administrative tag
;
loop_
_TA_constraint_stats.Restraint_ID
_TA_constraint_stats.Torsion_angle_name
_TA_constraint_stats.Entity_assembly_ID_1
_TA_constraint_stats.Comp_index_ID_1
_TA_constraint_stats.Comp_ID_1
_TA_constraint_stats.Atom_ID_1
_TA_constraint_stats.Entity_assembly_ID_2
_TA_constraint_stats.Comp_index_ID_2
_TA_constraint_stats.Comp_ID_2
_TA_constraint_stats.Atom_ID_2
_TA_constraint_stats.Entity_assembly_ID_3
_TA_constraint_stats.Comp_index_ID_3
_TA_constraint_stats.Comp_ID_3
_TA_constraint_stats.Atom_ID_3
_TA_constraint_stats.Entity_assembly_ID_4
_TA_constraint_stats.Comp_index_ID_4
_TA_constraint_stats.Comp_ID_4
_TA_constraint_stats.Atom_ID_4
_TA_constraint_stats.Angle_lower_bound_val
_TA_constraint_stats.Angle_upper_bound_val
_TA_constraint_stats.Angle_average
_TA_constraint_stats.Angle_minimum
_TA_constraint_stats.Angle_maximum
_TA_constraint_stats.Max_violation
_TA_constraint_stats.Max_violation_model_number
_TA_constraint_stats.Over_cutoff_violation_count
_TA_constraint_stats.Over_cutoff_violation_per_model
1 . 1 4 VAL N 1 4 VAL CA 1 4 VAL CB 1 4 VAL CG1 164.00 -176.00 -175.85 -175.85 -175.85 0.15 1 0 "[ ]"
2 . 1 7 PHE CA 1 7 PHE CB 1 7 PHE CG 1 7 PHE CD1 45.00 135.00 104.18 104.18 104.18 . . 0 "[ ]"
3 . 1 11 LEU N 1 11 LEU CA 1 11 LEU CB 1 11 LEU CG -85.00 -45.00 -49.70 -49.70 -49.70 . . 0 "[ ]"
4 . 1 11 LEU CA 1 11 LEU CB 1 11 LEU CG 1 11 LEU CD1 156.00 -164.00 176.99 176.99 176.99 . . 0 "[ ]"
5 . 1 15 VAL N 1 15 VAL CA 1 15 VAL CB 1 15 VAL CG1 154.00 -166.00 177.57 177.57 177.57 . . 0 "[ ]"
6 . 1 20 THR N 1 20 THR CA 1 20 THR CB 1 20 THR OG1 43.00 83.00 83.18 83.18 83.18 0.18 1 0 "[ ]"
7 . 1 19 ASP C 1 20 THR N 1 20 THR CA 1 20 THR C -140.00 -100.00 -99.69 -99.69 -99.69 0.31 1 0 "[ ]"
8 . 1 22 ARG C 1 23 LEU N 1 23 LEU CA 1 23 LEU C -160.00 -80.00 -79.28 -79.28 -79.28 0.72 1 0 "[ ]"
9 . 1 23 LEU N 1 23 LEU CA 1 23 LEU CB 1 23 LEU CG -85.00 -45.00 -67.73 -67.73 -67.73 . . 0 "[ ]"
10 . 1 23 LEU CA 1 23 LEU CB 1 23 LEU CG 1 23 LEU CD1 156.00 -164.00 155.62 155.62 155.62 0.38 1 0 "[ ]"
11 . 1 23 LEU C 1 24 ILE N 1 24 ILE CA 1 24 ILE C -160.00 -80.00 -155.66 -155.66 -155.66 . . 0 "[ ]"
12 . 1 24 ILE N 1 24 ILE CA 1 24 ILE CB 1 24 ILE CG1 173.00 -147.00 176.58 176.58 176.58 . . 0 "[ ]"
13 . 1 24 ILE CA 1 24 ILE CB 1 24 ILE CG1 1 24 ILE CD1 146.00 -174.00 164.92 164.92 164.92 . . 0 "[ ]"
14 . 1 24 ILE C 1 25 CYS N 1 25 CYS CA 1 25 CYS C -160.00 -80.00 -155.79 -155.79 -155.79 . . 0 "[ ]"
15 . 1 26 TRP N 1 26 TRP CA 1 26 TRP CB 1 26 TRP CG -90.00 -50.00 -63.90 -63.90 -63.90 . . 0 "[ ]"
16 . 1 26 TRP CA 1 26 TRP CB 1 26 TRP CG 1 26 TRP CD1 75.00 125.00 91.53 91.53 91.53 . . 0 "[ ]"
17 . 1 26 TRP C 1 27 THR N 1 27 THR CA 1 27 THR C -160.00 -80.00 -83.07 -83.07 -83.07 . . 0 "[ ]"
18 . 1 27 THR N 1 27 THR CA 1 27 THR CB 1 27 THR OG1 43.00 83.00 74.58 74.58 74.58 . . 0 "[ ]"
19 . 1 30 GLY C 1 31 GLN N 1 31 GLN CA 1 31 GLN C -150.00 -90.00 -89.89 -89.89 -89.89 0.11 1 0 "[ ]"
20 . 1 32 SER C 1 33 PHE N 1 33 PHE CA 1 33 PHE C -160.00 -80.00 -156.12 -156.12 -156.12 . . 0 "[ ]"
21 . 1 33 PHE N 1 33 PHE CA 1 33 PHE CB 1 33 PHE CG 46.00 86.00 50.41 50.41 50.41 . . 0 "[ ]"
22 . 1 33 PHE CA 1 33 PHE CB 1 33 PHE CG 1 33 PHE CD1 46.00 136.00 96.41 96.41 96.41 . . 0 "[ ]"
23 . 1 33 PHE C 1 34 VAL N 1 34 VAL CA 1 34 VAL C -150.00 -90.00 -147.06 -147.06 -147.06 . . 0 "[ ]"
24 . 1 34 VAL C 1 35 ILE N 1 35 ILE CA 1 35 ILE C -150.00 -90.00 -129.30 -129.30 -129.30 . . 0 "[ ]"
25 . 1 35 ILE CA 1 35 ILE CB 1 35 ILE CG1 1 35 ILE CD1 145.00 -175.00 156.27 156.27 156.27 . . 0 "[ ]"
26 . 1 36 GLN C 1 37 ASN N 1 37 ASN CA 1 37 ASN C -160.00 -80.00 -83.32 -83.32 -83.32 . . 0 "[ ]"
27 . 1 41 PHE N 1 41 PHE CA 1 41 PHE CB 1 41 PHE CG 161.00 -159.00 162.43 162.43 162.43 . . 0 "[ ]"
28 . 1 41 PHE CA 1 41 PHE CB 1 41 PHE CG 1 41 PHE CD1 34.00 124.00 86.42 86.42 86.42 . . 0 "[ ]"
29 . 1 43 LYS C 1 44 GLU N 1 44 GLU CA 1 44 GLU C -160.00 -80.00 -157.67 -157.67 -157.67 . . 0 "[ ]"
30 . 1 44 GLU C 1 45 LEU N 1 45 LEU CA 1 45 LEU C -160.00 -80.00 -146.26 -146.26 -146.26 . . 0 "[ ]"
31 . 1 45 LEU N 1 45 LEU CA 1 45 LEU CB 1 45 LEU CG -85.00 -45.00 -71.85 -71.85 -71.85 . . 0 "[ ]"
32 . 1 45 LEU CA 1 45 LEU CB 1 45 LEU CG 1 45 LEU CD1 156.00 -164.00 174.37 174.37 174.37 . . 0 "[ ]"
33 . 1 46 LEU N 1 46 LEU CA 1 46 LEU CB 1 46 LEU CG -85.00 -45.00 -44.63 -44.63 -44.63 0.37 1 0 "[ ]"
34 . 1 46 LEU CA 1 46 LEU CB 1 46 LEU CG 1 46 LEU CD1 156.00 -164.00 175.50 175.50 175.50 . . 0 "[ ]"
35 . 1 48 LEU C 1 49 ASN N 1 49 ASN CA 1 49 ASN C -150.00 -90.00 -150.28 -150.28 -150.28 0.28 1 0 "[ ]"
36 . 1 49 ASN C 1 50 TYR N 1 50 TYR CA 1 50 TYR C -150.00 -90.00 -89.83 -89.83 -89.83 0.17 1 0 "[ ]"
37 . 1 50 TYR CA 1 50 TYR CB 1 50 TYR CG 1 50 TYR CD1 45.00 135.00 101.71 101.71 101.71 . . 0 "[ ]"
38 . 1 52 HIS C 1 53 ASN N 1 53 ASN CA 1 53 ASN C -150.00 -90.00 -144.54 -144.54 -144.54 . . 0 "[ ]"
39 . 1 58 PHE N 1 58 PHE CA 1 58 PHE CB 1 58 PHE CG 161.00 -159.00 174.92 174.92 174.92 . . 0 "[ ]"
40 . 1 58 PHE CA 1 58 PHE CB 1 58 PHE CG 1 58 PHE CD1 34.00 124.00 77.04 77.04 77.04 . . 0 "[ ]"
41 . 1 59 ILE N 1 59 ILE CA 1 59 ILE CB 1 59 ILE CG1 -81.00 -41.00 -65.68 -65.68 -65.68 . . 0 "[ ]"
42 . 1 59 ILE CA 1 59 ILE CB 1 59 ILE CG1 1 59 ILE CD1 149.00 -171.00 -170.69 -170.69 -170.69 0.31 1 0 "[ ]"
43 . 1 61 GLN N 1 61 GLN CA 1 61 GLN CB 1 61 GLN CG -80.00 -40.00 -76.89 -76.89 -76.89 . . 0 "[ ]"
44 . 1 62 LEU N 1 62 LEU CA 1 62 LEU CB 1 62 LEU CG -85.00 -45.00 -66.21 -66.21 -66.21 . . 0 "[ ]"
45 . 1 62 LEU CA 1 62 LEU CB 1 62 LEU CG 1 62 LEU CD1 156.00 -164.00 176.36 176.36 176.36 . . 0 "[ ]"
46 . 1 64 MET C 1 65 TYR N 1 65 TYR CA 1 65 TYR C -160.00 -80.00 -79.56 -79.56 -79.56 0.44 1 0 "[ ]"
47 . 1 65 TYR N 1 65 TYR CA 1 65 TYR CB 1 65 TYR CG -86.00 -46.00 -44.67 -44.67 -44.67 1.33 1 0 "[ ]"
48 . 1 65 TYR CA 1 65 TYR CB 1 65 TYR CG 1 65 TYR CD1 52.00 142.00 142.14 142.14 142.14 0.14 1 0 "[ ]"
49 . 1 66 GLY C 1 67 PHE N 1 67 PHE CA 1 67 PHE C -160.00 -80.00 -124.32 -124.32 -124.32 . . 0 "[ ]"
50 . 1 67 PHE N 1 67 PHE CA 1 67 PHE CB 1 67 PHE CG -86.00 -46.00 -87.43 -87.43 -87.43 1.43 1 0 "[ ]"
51 . 1 67 PHE CA 1 67 PHE CB 1 67 PHE CG 1 67 PHE CD1 49.00 139.00 90.72 90.72 90.72 . . 0 "[ ]"
52 . 1 67 PHE C 1 68 HIS N 1 68 HIS CA 1 68 HIS C -150.00 -90.00 -150.47 -150.47 -150.47 0.47 1 0 "[ ]"
53 . 1 69 LYS N 1 69 LYS CA 1 69 LYS CB 1 69 LYS CG 51.00 91.00 62.53 62.53 62.53 . . 0 "[ ]"
54 . 1 69 LYS C 1 70 ILE N 1 70 ILE CA 1 70 ILE C -160.00 -80.00 -89.01 -89.01 -89.01 . . 0 "[ ]"
55 . 1 70 ILE C 1 71 THR N 1 71 THR CA 1 71 THR C -160.00 -80.00 -161.70 -161.70 -161.70 1.70 1 0 "[ ]"
56 . 1 85 ILE CA 1 85 ILE CB 1 85 ILE CG1 1 85 ILE CD1 140.00 -170.00 -172.77 -172.77 -172.77 . . 0 "[ ]"
57 . 1 85 ILE C 1 86 GLU N 1 86 GLU CA 1 86 GLU C -160.00 -80.00 -90.01 -90.01 -90.01 . . 0 "[ ]"
58 . 1 87 PHE N 1 87 PHE CA 1 87 PHE CB 1 87 PHE CG -81.00 -51.00 -81.00 -81.00 -81.00 0.00 1 0 "[ ]"
59 . 1 87 PHE CA 1 87 PHE CB 1 87 PHE CG 1 87 PHE CD1 49.00 139.00 116.37 116.37 116.37 . . 0 "[ ]"
60 . 1 87 PHE C 1 88 SER N 1 88 SER CA 1 88 SER C -150.00 -90.00 -106.58 -106.58 -106.58 . . 0 "[ ]"
61 . 1 88 SER C 1 89 HIS N 1 89 HIS CA 1 89 HIS C -150.00 -90.00 -150.46 -150.46 -150.46 0.46 1 0 "[ ]"
62 . 1 90 PRO C 1 91 PHE N 1 91 PHE CA 1 91 PHE C -150.00 -90.00 -140.96 -140.96 -140.96 . . 0 "[ ]"
63 . 1 91 PHE N 1 91 PHE CA 1 91 PHE CB 1 91 PHE CG -86.00 -46.00 -76.27 -76.27 -76.27 . . 0 "[ ]"
64 . 1 91 PHE CA 1 91 PHE CB 1 91 PHE CG 1 91 PHE CD1 49.00 139.00 90.14 90.14 90.14 . . 0 "[ ]"
65 . 1 91 PHE C 1 92 PHE N 1 92 PHE CA 1 92 PHE C -150.00 -90.00 -150.37 -150.37 -150.37 0.37 1 0 "[ ]"
66 . 1 92 PHE N 1 92 PHE CA 1 92 PHE CB 1 92 PHE CG 161.00 -159.00 -172.69 -172.69 -172.69 . . 0 "[ ]"
67 . 1 92 PHE CA 1 92 PHE CB 1 92 PHE CG 1 92 PHE CD1 45.00 135.00 76.73 76.73 76.73 . . 0 "[ ]"
68 . 1 92 PHE C 1 93 LYS N 1 93 LYS CA 1 93 LYS C -150.00 -90.00 -89.87 -89.87 -89.87 0.13 1 0 "[ ]"
69 . 1 98 PHE N 1 98 PHE CA 1 98 PHE CB 1 98 PHE CG 46.00 86.00 74.12 74.12 74.12 . . 0 "[ ]"
70 . 1 98 PHE CA 1 98 PHE CB 1 98 PHE CG 1 98 PHE CD1 45.00 135.00 92.79 92.79 92.79 . . 0 "[ ]"
71 . 1 99 LEU N 1 99 LEU CA 1 99 LEU CB 1 99 LEU CG -85.00 -45.00 -49.71 -49.71 -49.71 . . 0 "[ ]"
72 . 1 99 LEU CA 1 99 LEU CB 1 99 LEU CG 1 99 LEU CD1 156.00 -164.00 174.02 174.02 174.02 . . 0 "[ ]"
73 . 1 100 LEU N 1 100 LEU CA 1 100 LEU CB 1 100 LEU CG -85.00 -45.00 -49.46 -49.46 -49.46 . . 0 "[ ]"
74 . 1 100 LEU CA 1 100 LEU CB 1 100 LEU CG 1 100 LEU CD1 156.00 -164.00 -173.12 -173.12 -173.12 . . 0 "[ ]"
75 . 1 101 ASP C 1 102 GLN N 1 102 GLN CA 1 102 GLN C -160.00 -80.00 -160.08 -160.08 -160.08 0.08 1 0 "[ ]"
76 . 1 103 ILE CA 1 103 ILE CB 1 103 ILE CG1 1 103 ILE CD1 145.00 -175.00 153.77 153.77 153.77 . . 0 "[ ]"
77 . 1 103 ILE C 1 104 LYS N 1 104 LYS CA 1 104 LYS C -150.00 -90.00 -150.31 -150.31 -150.31 0.31 1 0 "[ ]"
stop_
save_
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