NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
375988 |
1fa4   |
4738 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1fa4
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 87
_TA_constraint_stats_list.Viol_count 282
_TA_constraint_stats_list.Viol_total 4744.72
_TA_constraint_stats_list.Viol_max 4.45
_TA_constraint_stats_list.Viol_rms 0.43
_TA_constraint_stats_list.Viol_average_all_restraints 0.14
_TA_constraint_stats_list.Viol_average_violations_only 0.84
_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 1 GLU C 1 2 THR N 1 2 THR CA 1 2 THR C -140.00 -100.00 -124.02 -139.80 -102.49 . . 0 "[ . 1 . 2]"
2 . 1 2 THR C 1 3 TYR N 1 3 TYR CA 1 3 TYR C -160.00 -80.00 -102.61 -133.95 -80.17 . . 0 "[ . 1 . 2]"
3 . 1 3 TYR C 1 4 THR N 1 4 THR CA 1 4 THR C -160.00 -80.00 -135.56 -160.18 -87.54 0.18 19 0 "[ . 1 . 2]"
4 . 1 4 THR C 1 5 VAL N 1 5 VAL CA 1 5 VAL C -160.00 -80.00 -102.05 -106.13 -107.93 . . 0 "[ . 1 . 2]"
5 . 1 10 ASP C 1 11 LYS N 1 11 LYS CA 1 11 LYS C -140.00 -100.00 -124.55 -100.06 -113.77 0.06 8 0 "[ . 1 . 2]"
6 . 1 12 GLY C 1 13 LEU N 1 13 LEU CA 1 13 LEU C -170.00 -70.00 -134.12 -164.34 -69.61 0.39 10 0 "[ . 1 . 2]"
7 . 1 13 LEU C 1 14 LEU N 1 14 LEU CA 1 14 LEU C -140.00 -100.00 -108.50 -133.76 -98.75 1.25 11 0 "[ . 1 . 2]"
8 . 1 14 LEU C 1 15 VAL N 1 15 VAL CA 1 15 VAL C -160.00 -80.00 -145.99 -157.59 -159.95 0.53 1 0 "[ . 1 . 2]"
9 . 1 16 PHE C 1 17 GLU N 1 17 GLU CA 1 17 GLU C -160.00 -80.00 -142.11 -160.16 -125.64 0.16 15 0 "[ . 1 . 2]"
10 . 1 18 PRO C 1 19 ALA N 1 19 ALA CA 1 19 ALA C -170.00 -70.00 -74.28 -93.17 -69.07 0.93 20 0 "[ . 1 . 2]"
11 . 1 19 ALA C 1 20 LYS N 1 20 LYS CA 1 20 LYS C -160.00 -80.00 -102.31 -86.06 -89.50 1.22 13 0 "[ . 1 . 2]"
12 . 1 20 LYS C 1 21 LEU N 1 21 LEU CA 1 21 LEU C -160.00 -80.00 -146.70 -160.10 -123.54 0.10 16 0 "[ . 1 . 2]"
13 . 1 21 LEU C 1 22 THR N 1 22 THR CA 1 22 THR C -160.00 -80.00 -97.35 -92.81 -99.67 . . 0 "[ . 1 . 2]"
14 . 1 22 THR C 1 23 ILE N 1 23 ILE CA 1 23 ILE C -140.00 -100.00 -106.93 -117.59 -132.36 0.86 12 0 "[ . 1 . 2]"
15 . 1 23 ILE C 1 24 LYS N 1 24 LYS CA 1 24 LYS C -160.00 -80.00 -93.97 -96.60 -101.20 . . 0 "[ . 1 . 2]"
16 . 1 27 ASP C 1 28 THR N 1 28 THR CA 1 28 THR C -160.00 -80.00 -122.61 -117.70 -120.04 . . 0 "[ . 1 . 2]"
17 . 1 28 THR C 1 29 VAL N 1 29 VAL CA 1 29 VAL C -140.00 -100.00 -114.05 -121.42 -125.13 0.85 13 0 "[ . 1 . 2]"
18 . 1 29 VAL C 1 30 GLU N 1 30 GLU CA 1 30 GLU C -140.00 -100.00 -105.96 -127.27 -99.15 0.85 15 0 "[ . 1 . 2]"
19 . 1 30 GLU C 1 31 PHE N 1 31 PHE CA 1 31 PHE C -160.00 -80.00 -129.89 -153.52 -93.49 . . 0 "[ . 1 . 2]"
20 . 1 31 PHE C 1 32 LEU N 1 32 LEU CA 1 32 LEU C -140.00 -100.00 -119.45 -100.33 -140.49 4.13 12 0 "[ . 1 . 2]"
21 . 1 35 LYS C 1 36 VAL N 1 36 VAL CA 1 36 VAL C -170.00 -70.00 -142.61 -157.47 -68.05 1.95 20 0 "[ . 1 . 2]"
22 . 1 38 PRO C 1 39 HIS N 1 39 HIS CA 1 39 HIS C -160.00 -80.00 -129.88 -161.77 -113.77 1.77 11 0 "[ . 1 . 2]"
23 . 1 39 HIS C 1 40 ASN N 1 40 ASN CA 1 40 ASN C -140.00 -100.00 -116.33 -140.08 -99.45 0.55 15 0 "[ . 1 . 2]"
24 . 1 40 ASN C 1 41 VAL N 1 41 VAL CA 1 41 VAL C -140.00 -100.00 -107.78 -114.13 -116.37 1.08 13 0 "[ . 1 . 2]"
25 . 1 41 VAL C 1 42 VAL N 1 42 VAL CA 1 42 VAL C -160.00 -80.00 -149.47 -157.96 -159.50 0.12 1 0 "[ . 1 . 2]"
26 . 1 42 VAL C 1 43 PHE N 1 43 PHE CA 1 43 PHE C -160.00 -80.00 -117.42 -139.21 -85.98 . . 0 "[ . 1 . 2]"
27 . 1 44 ASP C 1 45 ALA N 1 45 ALA CA 1 45 ALA C -160.00 -80.00 -96.43 -147.69 -81.41 . . 0 "[ . 1 . 2]"
28 . 1 45 ALA C 1 46 ALA N 1 46 ALA CA 1 46 ALA C -140.00 -100.00 -116.77 -111.36 -115.69 0.71 4 0 "[ . 1 . 2]"
29 . 1 49 PRO C 1 50 ALA N 1 50 ALA CA 1 50 ALA C -140.00 -100.00 -126.39 -126.57 -133.54 0.20 4 0 "[ . 1 . 2]"
30 . 1 51 LYS C 1 52 SER N 1 52 SER CA 1 52 SER C -140.00 -100.00 -119.06 -115.47 -127.44 0.77 4 0 "[ . 1 . 2]"
31 . 1 59 LEU C 1 60 SER N 1 60 SER CA 1 60 SER C -160.00 -80.00 -79.40 -85.80 -77.37 2.63 9 0 "[ . 1 . 2]"
32 . 1 64 LEU C 1 65 LEU N 1 65 LEU CA 1 65 LEU C -160.00 -80.00 -93.26 -118.96 -78.49 1.51 19 0 "[ . 1 . 2]"
33 . 1 65 LEU C 1 66 MET N 1 66 MET CA 1 66 MET C -160.00 -80.00 -114.45 -160.74 -82.13 0.74 18 0 "[ . 1 . 2]"
34 . 1 66 MET C 1 67 SER N 1 67 SER CA 1 67 SER C -160.00 -80.00 -93.90 -98.28 -102.81 1.25 13 0 "[ . 1 . 2]"
35 . 1 70 GLN C 1 71 SER N 1 71 SER CA 1 71 SER C -140.00 -100.00 -111.29 -140.42 -99.07 0.93 12 0 "[ . 1 . 2]"
36 . 1 71 SER C 1 72 THR N 1 72 THR CA 1 72 THR C -160.00 -80.00 -144.56 -123.21 -146.32 1.02 8 0 "[ . 1 . 2]"
37 . 1 72 THR C 1 73 SER N 1 73 SER CA 1 73 SER C -160.00 -80.00 -86.81 -78.78 -78.98 1.56 2 0 "[ . 1 . 2]"
38 . 1 74 THR C 1 75 THR N 1 75 THR CA 1 75 THR C -160.00 -80.00 -80.58 -78.95 -79.06 1.44 20 0 "[ . 1 . 2]"
39 . 1 78 ALA C 1 79 ASP N 1 79 ASP CA 1 79 ASP C -140.00 -100.00 -99.36 -101.51 -98.13 1.87 1 0 "[ . 1 . 2]"
40 . 1 83 GLY C 1 84 GLU N 1 84 GLU CA 1 84 GLU C -160.00 -80.00 -114.13 -111.92 -120.68 0.62 2 0 "[ . 1 . 2]"
41 . 1 84 GLU C 1 85 TYR N 1 85 TYR CA 1 85 TYR C -160.00 -80.00 -100.35 -138.54 -81.08 . . 0 "[ . 1 . 2]"
42 . 1 86 THR C 1 87 PHE N 1 87 PHE CA 1 87 PHE C -140.00 -100.00 -106.74 -99.98 -101.24 0.09 2 0 "[ . 1 . 2]"
43 . 1 87 PHE C 1 88 TYR N 1 88 TYR CA 1 88 TYR C -160.00 -80.00 -155.48 -149.99 -154.31 0.70 19 0 "[ . 1 . 2]"
44 . 1 88 TYR C 1 89 CYS N 1 89 CYS CA 1 89 CYS C -160.00 -80.00 -128.04 -116.34 -119.07 . . 0 "[ . 1 . 2]"
45 . 1 94 GLY C 1 95 ALA N 1 95 ALA CA 1 95 ALA C -160.00 -80.00 -116.60 -107.26 -114.14 . . 0 "[ . 1 . 2]"
46 . 1 97 MET C 1 98 VAL N 1 98 VAL CA 1 98 VAL C -140.00 -100.00 -135.39 -124.23 -125.59 0.97 16 0 "[ . 1 . 2]"
47 . 1 100 LYS C 1 101 ILE N 1 101 ILE CA 1 101 ILE C -160.00 -80.00 -89.24 -110.73 -80.27 . . 0 "[ . 1 . 2]"
48 . 1 101 ILE C 1 102 THR N 1 102 THR CA 1 102 THR C -140.00 -100.00 -110.14 -129.26 -98.91 1.09 11 0 "[ . 1 . 2]"
49 . 1 102 THR C 1 103 VAL N 1 103 VAL CA 1 103 VAL C -140.00 -100.00 -99.41 -99.42 -99.76 1.50 3 0 "[ . 1 . 2]"
50 . 1 3 TYR N 1 3 TYR CA 1 3 TYR CB 1 3 TYR CG -90.00 -30.00 -66.67 -65.92 -68.41 . . 0 "[ . 1 . 2]"
51 . 1 7 LEU N 1 7 LEU CA 1 7 LEU CB 1 7 LEU CG 20.00 -140.00 31.21 19.96 50.52 0.04 14 0 "[ . 1 . 2]"
52 . 1 9 SER N 1 9 SER CA 1 9 SER CB 1 9 SER OG 30.00 90.00 45.49 64.89 64.45 0.82 9 0 "[ . 1 . 2]"
53 . 1 10 ASP N 1 10 ASP CA 1 10 ASP CB 1 10 ASP CG 20.00 -140.00 -176.57 28.88 -139.90 0.10 15 0 "[ . 1 . 2]"
54 . 1 14 LEU N 1 14 LEU CA 1 14 LEU CB 1 14 LEU CG -90.00 -30.00 -61.30 -66.09 -70.62 . . 0 "[ . 1 . 2]"
55 . 1 16 PHE N 1 16 PHE CA 1 16 PHE CB 1 16 PHE CG -90.00 -30.00 -84.24 -91.41 -74.26 1.41 2 0 "[ . 1 . 2]"
56 . 1 17 GLU N 1 17 GLU CA 1 17 GLU CB 1 17 GLU CG -90.00 -30.00 -80.67 -90.25 -60.13 0.25 2 0 "[ . 1 . 2]"
57 . 1 27 ASP N 1 27 ASP CA 1 27 ASP CB 1 27 ASP CG -90.00 -30.00 -82.56 -91.97 -54.98 1.97 19 0 "[ . 1 . 2]"
58 . 1 33 ASN N 1 33 ASN CA 1 33 ASN CB 1 33 ASN CG 30.00 90.00 86.34 25.55 92.68 4.45 13 0 "[ . 1 . 2]"
59 . 1 34 ASN N 1 34 ASN CA 1 34 ASN CB 1 34 ASN CG 150.00 -150.00 -175.04 -165.56 -173.54 . . 0 "[ . 1 . 2]"
60 . 1 35 LYS N 1 35 LYS CA 1 35 LYS CB 1 35 LYS CG 20.00 -140.00 -173.19 31.11 -137.30 2.70 20 0 "[ . 1 . 2]"
61 . 1 39 HIS N 1 39 HIS CA 1 39 HIS CB 1 39 HIS CG -90.00 -30.00 -69.77 -75.03 -65.97 . . 0 "[ . 1 . 2]"
62 . 1 43 PHE N 1 43 PHE CA 1 43 PHE CB 1 43 PHE CG -90.00 -30.00 -42.31 -48.76 -35.05 . . 0 "[ . 1 . 2]"
63 . 1 44 ASP N 1 44 ASP CA 1 44 ASP CB 1 44 ASP CG 150.00 -150.00 -160.57 -158.04 -161.91 0.32 4 0 "[ . 1 . 2]"
64 . 1 48 ASN N 1 48 ASN CA 1 48 ASN CB 1 48 ASN CG 30.00 90.00 36.20 29.14 60.46 0.86 19 0 "[ . 1 . 2]"
65 . 1 52 SER N 1 52 SER CA 1 52 SER CB 1 52 SER OG -90.00 -30.00 -65.74 -89.94 -38.65 . . 0 "[ . 1 . 2]"
66 . 1 59 LEU N 1 59 LEU CA 1 59 LEU CB 1 59 LEU CG 150.00 -150.00 -152.77 -149.46 -149.66 2.39 10 0 "[ . 1 . 2]"
67 . 1 61 HIS N 1 61 HIS CA 1 61 HIS CB 1 61 HIS CG 30.00 90.00 66.59 70.70 70.14 . . 0 "[ . 1 . 2]"
68 . 1 64 LEU N 1 64 LEU CA 1 64 LEU CB 1 64 LEU CG -90.00 -30.00 -71.38 -56.65 -62.20 0.44 13 0 "[ . 1 . 2]"
69 . 1 67 SER N 1 67 SER CA 1 67 SER CB 1 67 SER OG 150.00 -150.00 -174.01 154.03 -149.61 0.39 4 0 "[ . 1 . 2]"
70 . 1 71 SER N 1 71 SER CA 1 71 SER CB 1 71 SER OG 30.00 90.00 66.49 28.46 90.89 1.54 2 0 "[ . 1 . 2]"
71 . 1 76 PHE N 1 76 PHE CA 1 76 PHE CB 1 76 PHE CG -90.00 -30.00 -84.83 -81.56 -82.72 0.28 17 0 "[ . 1 . 2]"
72 . 1 85 TYR N 1 85 TYR CA 1 85 TYR CB 1 85 TYR CG -90.00 -30.00 -55.20 -65.08 -34.28 . . 0 "[ . 1 . 2]"
73 . 1 87 PHE N 1 87 PHE CA 1 87 PHE CB 1 87 PHE CG 30.00 90.00 30.00 32.24 30.52 2.46 5 0 "[ . 1 . 2]"
74 . 1 88 TYR N 1 88 TYR CA 1 88 TYR CB 1 88 TYR CG 30.00 90.00 62.30 55.82 68.31 . . 0 "[ . 1 . 2]"
75 . 1 90 GLU N 1 90 GLU CA 1 90 GLU CB 1 90 GLU CG 150.00 -150.00 -179.71 156.12 -149.21 0.79 4 0 "[ . 1 . 2]"
76 . 1 92 HIS N 1 92 HIS CA 1 92 HIS CB 1 92 HIS CG -90.00 -30.00 -43.21 -58.27 -33.49 . . 0 "[ . 1 . 2]"
77 . 1 97 MET N 1 97 MET CA 1 97 MET CB 1 97 MET CG -90.00 -30.00 -72.65 -76.87 -82.04 0.94 9 0 "[ . 1 . 2]"
78 . 1 100 LYS N 1 100 LYS CA 1 100 LYS CB 1 100 LYS CG -90.00 -30.00 -59.16 -38.53 -50.00 0.44 14 0 "[ . 1 . 2]"
79 . 1 17 GLU O 1 17 GLU C 1 18 PRO N 1 18 PRO CA 160.00 -160.00 -179.99 179.95 179.92 . . 0 "[ . 1 . 2]"
80 . 1 24 LYS O 1 24 LYS C 1 25 PRO N 1 25 PRO CA -20.00 20.00 -0.02 -0.16 0.08 . . 0 "[ . 1 . 2]"
81 . 1 36 VAL O 1 36 VAL C 1 37 PRO N 1 37 PRO CA -20.00 20.00 -0.03 0.03 0.03 . . 0 "[ . 1 . 2]"
82 . 1 37 PRO O 1 37 PRO C 1 38 PRO N 1 38 PRO CA 160.00 -160.00 179.99 -180.00 180.00 . . 0 "[ . 1 . 2]"
83 . 1 48 ASN O 1 48 ASN C 1 49 PRO N 1 49 PRO CA -20.00 20.00 0.00 -0.15 0.11 . . 0 "[ . 1 . 2]"
84 . 1 67 SER O 1 67 SER C 1 68 PRO N 1 68 PRO CA -20.00 20.00 0.05 -0.19 0.42 . . 0 "[ . 1 . 2]"
85 . 1 76 PHE O 1 76 PHE C 1 77 PRO N 1 77 PRO CA -20.00 20.00 0.01 0.07 0.05 . . 0 "[ . 1 . 2]"
86 . 1 80 ALA O 1 80 ALA C 1 81 PRO N 1 81 PRO CA -20.00 20.00 0.06 0.09 0.05 . . 0 "[ . 1 . 2]"
87 . 1 90 GLU O 1 90 GLU C 1 91 PRO N 1 91 PRO CA -20.00 20.00 -0.00 -0.09 -0.12 . . 0 "[ . 1 . 2]"
stop_
save_
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