NMR Restraints Grid
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NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
389541 |
1no8   |
5764 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1no8
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 6
_TA_constraint_stats_list.Viol_total 31.33
_TA_constraint_stats_list.Viol_max 0.30
_TA_constraint_stats_list.Viol_rms 0.01
_TA_constraint_stats_list.Viol_average_all_restraints 0.00
_TA_constraint_stats_list.Viol_average_violations_only 0.16
_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 PHI 1 29 GLY C 1 30 LYS N 1 30 LYS CA 1 30 LYS C -180.00 0.00 -121.72 -92.48 -102.94 . . 0 "[ . 1 . 2 . 3 ]"
2 PHI 1 30 LYS C 1 31 LEU N 1 31 LEU CA 1 31 LEU C -180.00 0.00 -113.06 -103.61 -106.52 . . 0 "[ . 1 . 2 . 3 ]"
3 PHI 1 31 LEU C 1 32 LEU N 1 32 LEU CA 1 32 LEU C -180.00 0.00 -96.73 -88.21 -88.88 . . 0 "[ . 1 . 2 . 3 ]"
4 PHI 1 32 LEU C 1 33 VAL N 1 33 VAL CA 1 33 VAL C -170.00 -70.00 -109.05 -125.61 -127.44 0.30 9 0 "[ . 1 . 2 . 3 ]"
5 PSI 1 33 VAL N 1 33 VAL CA 1 33 VAL C 1 34 SER N 60.00 180.00 123.95 135.10 132.94 . . 0 "[ . 1 . 2 . 3 ]"
6 PHI 1 33 VAL C 1 34 SER N 1 34 SER CA 1 34 SER C -180.00 0.00 -126.14 -140.34 -79.72 . . 0 "[ . 1 . 2 . 3 ]"
7 PHI 1 35 ASN C 1 36 LEU N 1 36 LEU CA 1 36 LEU C -180.00 0.00 -93.59 -132.02 -72.00 . . 0 "[ . 1 . 2 . 3 ]"
8 PHI 1 36 LEU C 1 37 ASP N 1 37 ASP CA 1 37 ASP C -180.00 0.00 -80.22 -154.98 -61.55 . . 0 "[ . 1 . 2 . 3 ]"
9 PHI 1 40 VAL C 1 41 SER N 1 41 SER CA 1 41 SER C -170.00 -70.00 -90.42 -144.30 -69.81 0.19 26 0 "[ . 1 . 2 . 3 ]"
10 PSI 1 41 SER N 1 41 SER CA 1 41 SER C 1 42 ASP N 60.00 180.00 148.25 126.25 169.38 . . 0 "[ . 1 . 2 . 3 ]"
11 PHI 1 41 SER C 1 42 ASP N 1 42 ASP CA 1 42 ASP C -180.00 0.00 -55.66 -48.71 -52.28 . . 0 "[ . 1 . 2 . 3 ]"
12 PHI 1 42 ASP C 1 43 ALA N 1 43 ALA CA 1 43 ALA C -120.00 -20.00 -57.43 -58.65 -59.08 . . 0 "[ . 1 . 2 . 3 ]"
13 PSI 1 43 ALA N 1 43 ALA CA 1 43 ALA C 1 44 ASP N -80.00 20.00 -41.08 -53.05 -34.94 . . 0 "[ . 1 . 2 . 3 ]"
14 PHI 1 43 ALA C 1 44 ASP N 1 44 ASP CA 1 44 ASP C -120.00 -20.00 -59.12 -63.30 -54.88 . . 0 "[ . 1 . 2 . 3 ]"
15 PSI 1 44 ASP N 1 44 ASP CA 1 44 ASP C 1 45 ILE N -80.00 20.00 -52.01 -58.16 -47.55 . . 0 "[ . 1 . 2 . 3 ]"
16 PHI 1 44 ASP C 1 45 ILE N 1 45 ILE CA 1 45 ILE C -120.00 -20.00 -55.63 -58.20 -53.26 . . 0 "[ . 1 . 2 . 3 ]"
17 PSI 1 45 ILE N 1 45 ILE CA 1 45 ILE C 1 46 GLN N -80.00 20.00 -53.25 -51.52 -51.81 . . 0 "[ . 1 . 2 . 3 ]"
18 PHI 1 45 ILE C 1 46 GLN N 1 46 GLN CA 1 46 GLN C -120.00 -20.00 -50.66 -50.78 -51.22 . . 0 "[ . 1 . 2 . 3 ]"
19 PSI 1 46 GLN N 1 46 GLN CA 1 46 GLN C 1 47 GLU N -80.00 20.00 -54.44 -59.47 -43.75 . . 0 "[ . 1 . 2 . 3 ]"
20 PHI 1 46 GLN C 1 47 GLU N 1 47 GLU CA 1 47 GLU C -120.00 -20.00 -59.73 -63.54 -54.51 . . 0 "[ . 1 . 2 . 3 ]"
21 PSI 1 47 GLU N 1 47 GLU CA 1 47 GLU C 1 48 LEU N -80.00 20.00 -50.80 -53.84 -43.28 . . 0 "[ . 1 . 2 . 3 ]"
22 PHI 1 47 GLU C 1 48 LEU N 1 48 LEU CA 1 48 LEU C -180.00 0.00 -63.29 -65.69 -60.28 . . 0 "[ . 1 . 2 . 3 ]"
23 PHI 1 48 LEU C 1 49 PHE N 1 49 PHE CA 1 49 PHE C -180.00 0.00 -63.50 -64.71 -64.91 . . 0 "[ . 1 . 2 . 3 ]"
24 PHI 1 49 PHE C 1 50 ALA N 1 50 ALA CA 1 50 ALA C -180.00 0.00 -62.02 -59.70 -60.59 . . 0 "[ . 1 . 2 . 3 ]"
25 PHI 1 50 ALA C 1 51 GLU N 1 51 GLU CA 1 51 GLU C -180.00 0.00 -66.97 -60.18 -61.57 . . 0 "[ . 1 . 2 . 3 ]"
26 PHI 1 51 GLU C 1 52 PHE N 1 52 PHE CA 1 52 PHE C -180.00 0.00 -89.83 -113.25 -76.82 . . 0 "[ . 1 . 2 . 3 ]"
27 PHI 1 53 GLY C 1 54 THR N 1 54 THR CA 1 54 THR C -180.00 0.00 -116.32 -112.27 -118.15 . . 0 "[ . 1 . 2 . 3 ]"
28 PHI 1 54 THR C 1 55 LEU N 1 55 LEU CA 1 55 LEU C -180.00 0.00 -127.04 -131.06 -132.25 . . 0 "[ . 1 . 2 . 3 ]"
29 PHI 1 55 LEU C 1 56 LYS N 1 56 LYS CA 1 56 LYS C -180.00 0.00 -83.54 -123.61 -72.87 . . 0 "[ . 1 . 2 . 3 ]"
30 PHI 1 56 LYS C 1 57 LYS N 1 57 LYS CA 1 57 LYS C -180.00 0.00 -148.28 -147.31 -148.12 . . 0 "[ . 1 . 2 . 3 ]"
31 PHI 1 57 LYS C 1 58 ALA N 1 58 ALA CA 1 58 ALA C -170.00 -70.00 -136.34 -128.88 -131.43 . . 0 "[ . 1 . 2 . 3 ]"
32 PSI 1 58 ALA N 1 58 ALA CA 1 58 ALA C 1 59 ALA N 60.00 180.00 138.78 135.34 133.82 . . 0 "[ . 1 . 2 . 3 ]"
33 PHI 1 58 ALA C 1 59 ALA N 1 59 ALA CA 1 59 ALA C -180.00 0.00 -146.38 -142.30 -142.58 . . 0 "[ . 1 . 2 . 3 ]"
34 PHI 1 59 ALA C 1 60 VAL N 1 60 VAL CA 1 60 VAL C -180.00 0.00 -106.49 -141.97 -62.40 . . 0 "[ . 1 . 2 . 3 ]"
35 PHI 1 63 ASP C 1 64 ARG N 1 64 ARG CA 1 64 ARG C -180.00 0.00 -81.64 -82.91 -122.29 . . 0 "[ . 1 . 2 . 3 ]"
36 PHI 1 64 ARG C 1 65 SER N 1 65 SER CA 1 65 SER C -180.00 0.00 -94.28 -142.66 -152.41 . . 0 "[ . 1 . 2 . 3 ]"
37 PHI 1 66 GLY C 1 67 ARG N 1 67 ARG CA 1 67 ARG C -180.00 0.00 -105.05 -153.13 -52.41 . . 0 "[ . 1 . 2 . 3 ]"
38 PHI 1 67 ARG C 1 68 SER N 1 68 SER CA 1 68 SER C -180.00 0.00 -71.41 -129.81 -52.53 . . 0 "[ . 1 . 2 . 3 ]"
39 PHI 1 68 SER C 1 69 LEU N 1 69 LEU CA 1 69 LEU C -180.00 0.00 -129.32 -88.41 -107.85 . . 0 "[ . 1 . 2 . 3 ]"
40 PHI 1 70 GLY C 1 71 THR N 1 71 THR CA 1 71 THR C -180.00 0.00 -141.91 -144.55 -146.41 . . 0 "[ . 1 . 2 . 3 ]"
41 PHI 1 72 ALA C 1 73 ASP N 1 73 ASP CA 1 73 ASP C -180.00 0.00 -125.30 -140.14 -143.02 . . 0 "[ . 1 . 2 . 3 ]"
42 PHI 1 73 ASP C 1 74 VAL N 1 74 VAL CA 1 74 VAL C -180.00 0.00 -129.31 -136.60 -120.09 . . 0 "[ . 1 . 2 . 3 ]"
43 PHI 1 74 VAL C 1 75 HIS N 1 75 HIS CA 1 75 HIS C -180.00 0.00 -99.74 -80.83 -81.75 . . 0 "[ . 1 . 2 . 3 ]"
44 PHI 1 75 HIS C 1 76 PHE N 1 76 PHE CA 1 76 PHE C -180.00 0.00 -89.27 -132.85 -69.03 . . 0 "[ . 1 . 2 . 3 ]"
45 PHI 1 76 PHE C 1 77 GLU N 1 77 GLU CA 1 77 GLU C -180.00 0.00 -68.31 -91.54 -54.26 . . 0 "[ . 1 . 2 . 3 ]"
46 PHI 1 77 GLU C 1 78 ARG N 1 78 ARG CA 1 78 ARG C -170.00 -70.00 -134.50 -88.65 -122.38 . . 0 "[ . 1 . 2 . 3 ]"
47 PSI 1 78 ARG N 1 78 ARG CA 1 78 ARG C 1 79 LYS N 60.00 180.00 137.33 124.04 116.26 . . 0 "[ . 1 . 2 . 3 ]"
48 PHI 1 78 ARG C 1 79 LYS N 1 79 LYS CA 1 79 LYS C -180.00 0.00 -59.34 -67.08 -53.87 . . 0 "[ . 1 . 2 . 3 ]"
49 PHI 1 79 LYS C 1 80 ALA N 1 80 ALA CA 1 80 ALA C -180.00 0.00 -54.95 -58.58 -59.95 . . 0 "[ . 1 . 2 . 3 ]"
50 PHI 1 80 ALA C 1 81 ASP N 1 81 ASP CA 1 81 ASP C -180.00 0.00 -63.81 -71.26 -53.65 . . 0 "[ . 1 . 2 . 3 ]"
51 PHI 1 81 ASP C 1 82 ALA N 1 82 ALA CA 1 82 ALA C -120.00 -20.00 -56.90 -65.19 -51.87 . . 0 "[ . 1 . 2 . 3 ]"
52 PSI 1 82 ALA N 1 82 ALA CA 1 82 ALA C 1 83 LEU N -80.00 20.00 -50.18 -58.22 -45.56 . . 0 "[ . 1 . 2 . 3 ]"
53 PHI 1 82 ALA C 1 83 LEU N 1 83 LEU CA 1 83 LEU C -180.00 0.00 -56.64 -58.96 -59.12 . . 0 "[ . 1 . 2 . 3 ]"
54 PHI 1 83 LEU C 1 84 LYS N 1 84 LYS CA 1 84 LYS C -120.00 -20.00 -51.38 -57.18 -48.00 . . 0 "[ . 1 . 2 . 3 ]"
55 PSI 1 84 LYS N 1 84 LYS CA 1 84 LYS C 1 85 ALA N -80.00 20.00 -56.44 -61.89 -51.43 . . 0 "[ . 1 . 2 . 3 ]"
56 PHI 1 84 LYS C 1 85 ALA N 1 85 ALA CA 1 85 ALA C -120.00 -20.00 -53.99 -53.01 -53.65 . . 0 "[ . 1 . 2 . 3 ]"
57 PSI 1 85 ALA N 1 85 ALA CA 1 85 ALA C 1 86 MET N -80.00 20.00 -49.39 -53.16 -46.03 . . 0 "[ . 1 . 2 . 3 ]"
58 PHI 1 85 ALA C 1 86 MET N 1 86 MET CA 1 86 MET C -180.00 0.00 -52.88 -50.03 -50.61 . . 0 "[ . 1 . 2 . 3 ]"
59 PHI 1 86 MET C 1 87 LYS N 1 87 LYS CA 1 87 LYS C -120.00 -20.00 -59.30 -63.10 -51.98 . . 0 "[ . 1 . 2 . 3 ]"
60 PSI 1 87 LYS N 1 87 LYS CA 1 87 LYS C 1 88 GLN N -80.00 20.00 -40.62 -50.45 -25.53 . . 0 "[ . 1 . 2 . 3 ]"
61 PHI 1 87 LYS C 1 88 GLN N 1 88 GLN CA 1 88 GLN C -180.00 0.00 -63.63 -75.00 -58.10 . . 0 "[ . 1 . 2 . 3 ]"
62 PHI 1 88 GLN C 1 89 TYR N 1 89 TYR CA 1 89 TYR C -180.00 0.00 -102.13 -99.00 -99.82 . . 0 "[ . 1 . 2 . 3 ]"
63 PHI 1 89 TYR C 1 90 ASN N 1 90 ASN CA 1 90 ASN C -180.00 0.00 -59.73 -61.86 -57.92 . . 0 "[ . 1 . 2 . 3 ]"
64 PHI 1 91 GLY C 1 92 VAL N 1 92 VAL CA 1 92 VAL C -180.00 0.00 -70.33 -68.40 -68.80 . . 0 "[ . 1 . 2 . 3 ]"
65 PHI 1 93 PRO C 1 94 LEU N 1 94 LEU CA 1 94 LEU C -180.00 0.00 -127.03 -142.02 -75.23 . . 0 "[ . 1 . 2 . 3 ]"
66 PHI 1 96 GLY C 1 97 ARG N 1 97 ARG CA 1 97 ARG C -180.00 0.00 -65.02 -131.08 -56.36 . . 0 "[ . 1 . 2 . 3 ]"
67 PHI 1 99 MET C 1 100 ASN N 1 100 ASN CA 1 100 ASN C -180.00 0.00 -104.72 -110.14 -116.24 . . 0 "[ . 1 . 2 . 3 ]"
68 PHI 1 100 ASN C 1 101 ILE N 1 101 ILE CA 1 101 ILE C -180.00 0.00 -115.15 -131.07 -86.34 . . 0 "[ . 1 . 2 . 3 ]"
69 PHI 1 101 ILE C 1 102 GLN N 1 102 GLN CA 1 102 GLN C -170.00 -70.00 -133.36 -144.63 -99.13 . . 0 "[ . 1 . 2 . 3 ]"
70 PSI 1 102 GLN N 1 102 GLN CA 1 102 GLN C 1 103 LEU N 60.00 180.00 141.13 146.18 146.04 0.03 25 0 "[ . 1 . 2 . 3 ]"
71 PHI 1 104 VAL C 1 105 THR N 1 105 THR CA 1 105 THR C -180.00 0.00 -86.98 -82.10 -132.77 . . 0 "[ . 1 . 2 . 3 ]"
72 PHI 1 105 THR C 1 106 SER N 1 106 SER CA 1 106 SER C -180.00 0.00 -67.59 -52.60 -54.48 . . 0 "[ . 1 . 2 . 3 ]"
73 CHI1 1 35 ASN N 1 35 ASN CA 1 35 ASN CB 1 35 ASN CG 140.00 -140.00 -166.39 -165.59 -165.99 . . 0 "[ . 1 . 2 . 3 ]"
74 CHI1 1 38 PHE N 1 38 PHE CA 1 38 PHE CB 1 38 PHE CG -100.00 -20.00 -56.43 -73.84 -47.59 . . 0 "[ . 1 . 2 . 3 ]"
75 CHI1 1 41 SER N 1 41 SER CA 1 41 SER CB 1 41 SER OG -100.00 -20.00 -60.35 -59.27 -59.59 . . 0 "[ . 1 . 2 . 3 ]"
76 CHI1 1 44 ASP N 1 44 ASP CA 1 44 ASP CB 1 44 ASP CG 140.00 -140.00 -172.68 -173.71 -173.83 . . 0 "[ . 1 . 2 . 3 ]"
77 CHI1 1 49 PHE N 1 49 PHE CA 1 49 PHE CB 1 49 PHE CG -100.00 -20.00 -83.61 -85.08 -85.53 . . 0 "[ . 1 . 2 . 3 ]"
78 CHI1 1 52 PHE N 1 52 PHE CA 1 52 PHE CB 1 52 PHE CG 20.00 100.00 55.12 46.44 65.52 . . 0 "[ . 1 . 2 . 3 ]"
79 CHI1 1 76 PHE N 1 76 PHE CA 1 76 PHE CB 1 76 PHE CG -100.00 -20.00 -85.74 -96.80 -97.88 0.20 17 0 "[ . 1 . 2 . 3 ]"
80 CHI1 1 89 TYR N 1 89 TYR CA 1 89 TYR CB 1 89 TYR CG -100.00 -20.00 -70.92 -88.26 -64.13 . . 0 "[ . 1 . 2 . 3 ]"
81 CHI1 1 95 ASP N 1 95 ASP CA 1 95 ASP CB 1 95 ASP CG -100.00 -20.00 -70.16 -80.33 -60.17 . . 0 "[ . 1 . 2 . 3 ]"
82 CHI1 1 100 ASN N 1 100 ASN CA 1 100 ASN CB 1 100 ASN CG 140.00 -140.00 175.96 169.97 -176.44 . . 0 "[ . 1 . 2 . 3 ]"
83 CHI1 1 40 VAL N 1 40 VAL CA 1 40 VAL CB 1 40 VAL CG1 140.00 -140.00 175.83 164.39 -159.73 . . 0 "[ . 1 . 2 . 3 ]"
84 CHI1 1 74 VAL N 1 74 VAL CA 1 74 VAL CB 1 74 VAL CG1 140.00 -140.00 -173.13 -173.91 -174.32 . . 0 "[ . 1 . 2 . 3 ]"
85 CHI1 1 45 ILE N 1 45 ILE CA 1 45 ILE CB 1 45 ILE CG1 -100.00 -20.00 -72.87 -73.41 -74.36 . . 0 "[ . 1 . 2 . 3 ]"
86 CHI1 1 101 ILE N 1 101 ILE CA 1 101 ILE CB 1 101 ILE CG1 -100.00 -20.00 -41.00 -41.24 -42.04 . . 0 "[ . 1 . 2 . 3 ]"
87 CHI1 1 54 THR N 1 54 THR CA 1 54 THR CB 1 54 THR OG1 -100.00 -20.00 -44.76 -57.66 -27.85 . . 0 "[ . 1 . 2 . 3 ]"
stop_
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