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 |
|
|
416004 |
2di9   |
10320 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2di9
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 76
_TA_constraint_stats_list.Viol_count 34
_TA_constraint_stats_list.Viol_total 134.84
_TA_constraint_stats_list.Viol_max 0.58
_TA_constraint_stats_list.Viol_rms 0.04
_TA_constraint_stats_list.Viol_average_all_restraints 0.00
_TA_constraint_stats_list.Viol_average_violations_only 0.20
_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 34 VAL C 1 35 LYS N 1 35 LYS CA 1 35 LYS C -147.54 -87.54 -112.80 -121.22 -100.74 . . 0 "[ . 1 . 2]"
2 PSI 1 35 LYS N 1 35 LYS CA 1 35 LYS C 1 36 ALA N 113.82 173.82 134.80 122.10 148.17 . . 0 "[ . 1 . 2]"
3 PHI 1 35 LYS C 1 36 ALA N 1 36 ALA CA 1 36 ALA C -154.09 -94.09 -115.27 -118.75 -122.45 . . 0 "[ . 1 . 2]"
4 PSI 1 36 ALA N 1 36 ALA CA 1 36 ALA C 1 37 HIS N 102.48 162.48 115.43 115.09 111.51 . . 0 "[ . 1 . 2]"
5 PHI 1 44 GLY C 1 45 LEU N 1 45 LEU CA 1 45 LEU C -154.34 -94.34 -136.85 -131.03 -132.28 . . 0 "[ . 1 . 2]"
6 PSI 1 45 LEU N 1 45 LEU CA 1 45 LEU C 1 46 VAL N 118.89 178.89 148.31 140.75 161.09 . . 0 "[ . 1 . 2]"
7 PHI 1 47 GLY C 1 48 LYS N 1 48 LYS CA 1 48 LYS C -131.53 -71.53 -108.62 -116.57 -119.67 . . 0 "[ . 1 . 2]"
8 PSI 1 48 LYS N 1 48 LYS CA 1 48 LYS C 1 49 PRO N 106.28 166.28 146.63 143.41 149.08 . . 0 "[ . 1 . 2]"
9 PHI 1 51 GLU C 1 52 PHE N 1 52 PHE CA 1 52 PHE C -149.16 -89.16 -144.47 -140.98 -144.16 . . 0 "[ . 1 . 2]"
10 PSI 1 52 PHE N 1 52 PHE CA 1 52 PHE C 1 53 THR N 118.52 178.52 176.85 173.57 178.52 0.00 1 0 "[ . 1 . 2]"
11 PHI 1 52 PHE C 1 53 THR N 1 53 THR CA 1 53 THR C -133.17 -73.17 -109.23 -119.57 -102.79 . . 0 "[ . 1 . 2]"
12 PSI 1 53 THR N 1 53 THR CA 1 53 THR C 1 54 ILE N 112.07 172.07 121.37 112.79 127.01 . . 0 "[ . 1 . 2]"
13 PHI 1 53 THR C 1 54 ILE N 1 54 ILE CA 1 54 ILE C -148.78 -88.78 -108.11 -107.99 -109.50 . . 0 "[ . 1 . 2]"
14 PSI 1 54 ILE N 1 54 ILE CA 1 54 ILE C 1 55 ASP N 106.39 166.39 134.46 147.40 139.89 . . 0 "[ . 1 . 2]"
15 PHI 1 63 GLY C 1 64 LEU N 1 64 LEU CA 1 64 LEU C -133.89 -73.89 -112.35 -103.32 -120.04 . . 0 "[ . 1 . 2]"
16 PSI 1 64 LEU N 1 64 LEU CA 1 64 LEU C 1 65 GLY N 104.08 164.08 132.53 124.22 138.51 . . 0 "[ . 1 . 2]"
17 PHI 1 65 GLY C 1 66 LEU N 1 66 LEU CA 1 66 LEU C -133.65 -73.65 -115.48 -129.55 -106.33 . . 0 "[ . 1 . 2]"
18 PSI 1 66 LEU N 1 66 LEU CA 1 66 LEU C 1 67 THR N 103.64 163.64 119.95 114.37 135.31 . . 0 "[ . 1 . 2]"
19 PHI 1 66 LEU C 1 67 THR N 1 67 THR CA 1 67 THR C -164.96 -104.96 -135.35 -135.98 -137.17 . . 0 "[ . 1 . 2]"
20 PSI 1 67 THR N 1 67 THR CA 1 67 THR C 1 68 VAL N 116.65 176.65 130.09 140.61 135.50 . . 0 "[ . 1 . 2]"
21 PHI 1 67 THR C 1 68 VAL N 1 68 VAL CA 1 68 VAL C -142.14 -82.14 -88.70 -101.84 -82.52 . . 0 "[ . 1 . 2]"
22 PSI 1 68 VAL N 1 68 VAL CA 1 68 VAL C 1 69 GLU N 97.56 157.56 107.45 99.99 114.53 . . 0 "[ . 1 . 2]"
23 PHI 1 73 GLU C 1 74 ALA N 1 74 ALA CA 1 74 ALA C -135.94 -75.94 -94.29 -86.42 -88.60 . . 0 "[ . 1 . 2]"
24 PSI 1 74 ALA N 1 74 ALA CA 1 74 ALA C 1 75 LYS N 81.14 141.14 137.95 131.14 141.05 . . 0 "[ . 1 . 2]"
25 PHI 1 74 ALA C 1 75 LYS N 1 75 LYS CA 1 75 LYS C -117.02 -57.02 -64.26 -71.13 -72.13 0.12 15 0 "[ . 1 . 2]"
26 PSI 1 75 LYS N 1 75 LYS CA 1 75 LYS C 1 76 ILE N 95.41 155.41 149.92 151.86 150.85 . . 0 "[ . 1 . 2]"
27 PHI 1 75 LYS C 1 76 ILE N 1 76 ILE CA 1 76 ILE C -137.63 -77.63 -134.85 -137.39 -129.78 . . 0 "[ . 1 . 2]"
28 PSI 1 76 ILE N 1 76 ILE CA 1 76 ILE C 1 77 GLU N 106.45 166.45 117.86 130.65 123.64 . . 0 "[ . 1 . 2]"
29 PHI 1 76 ILE C 1 77 GLU N 1 77 GLU CA 1 77 GLU C -147.05 -87.05 -109.35 -124.77 -99.66 . . 0 "[ . 1 . 2]"
30 PSI 1 77 GLU N 1 77 GLU CA 1 77 GLU C 1 78 CYS N 101.50 161.50 103.48 102.53 102.39 0.08 9 0 "[ . 1 . 2]"
31 PHI 1 78 CYS C 1 79 SER N 1 79 SER CA 1 79 SER C -138.56 -78.56 -129.83 -138.40 -87.27 . . 0 "[ . 1 . 2]"
32 PSI 1 79 SER N 1 79 SER CA 1 79 SER C 1 80 ASP N 90.05 150.05 129.36 105.83 148.69 . . 0 "[ . 1 . 2]"
33 PHI 1 79 SER C 1 80 ASP N 1 80 ASP CA 1 80 ASP C -116.37 -56.37 -79.32 -114.01 -56.38 . . 0 "[ . 1 . 2]"
34 PSI 1 80 ASP N 1 80 ASP CA 1 80 ASP C 1 81 ASN N 97.56 157.56 151.54 153.90 152.73 . . 0 "[ . 1 . 2]"
35 PHI 1 82 GLY C 1 83 ASP N 1 83 ASP CA 1 83 ASP C -129.99 -69.99 -97.30 -116.87 -84.78 . . 0 "[ . 1 . 2]"
36 PSI 1 83 ASP N 1 83 ASP CA 1 83 ASP C 1 84 GLY N -23.87 36.13 -4.98 22.56 17.41 . . 0 "[ . 1 . 2]"
37 PHI 1 84 GLY C 1 85 THR N 1 85 THR CA 1 85 THR C -156.75 -96.75 -130.97 -144.32 -100.59 . . 0 "[ . 1 . 2]"
38 PSI 1 85 THR N 1 85 THR CA 1 85 THR C 1 86 CYS N 124.09 -175.91 171.41 155.39 -176.81 . . 0 "[ . 1 . 2]"
39 PHI 1 85 THR C 1 86 CYS N 1 86 CYS CA 1 86 CYS C -156.19 -96.19 -134.22 -148.18 -111.03 . . 0 "[ . 1 . 2]"
40 PSI 1 86 CYS N 1 86 CYS CA 1 86 CYS C 1 87 SER N 108.67 168.67 140.76 135.12 129.34 . . 0 "[ . 1 . 2]"
41 PHI 1 87 SER C 1 88 VAL N 1 88 VAL CA 1 88 VAL C -136.90 -76.90 -88.81 -85.92 -88.82 0.05 14 0 "[ . 1 . 2]"
42 PSI 1 88 VAL N 1 88 VAL CA 1 88 VAL C 1 89 SER N 97.64 157.64 125.99 128.01 125.85 . . 0 "[ . 1 . 2]"
43 PHI 1 88 VAL C 1 89 SER N 1 89 SER CA 1 89 SER C -148.21 -88.21 -119.96 -119.10 -123.02 . . 0 "[ . 1 . 2]"
44 PSI 1 89 SER N 1 89 SER CA 1 89 SER C 1 90 TYR N 113.07 173.07 129.26 125.95 133.32 . . 0 "[ . 1 . 2]"
45 PHI 1 89 SER C 1 90 TYR N 1 90 TYR CA 1 90 TYR C -152.84 -92.84 -120.02 -126.17 -114.35 . . 0 "[ . 1 . 2]"
46 PSI 1 90 TYR N 1 90 TYR CA 1 90 TYR C 1 91 LEU N 118.10 178.10 154.15 142.43 167.39 . . 0 "[ . 1 . 2]"
47 PHI 1 90 TYR C 1 91 LEU N 1 91 LEU CA 1 91 LEU C -154.85 -94.85 -125.85 -125.40 -128.20 . . 0 "[ . 1 . 2]"
48 PSI 1 91 LEU N 1 91 LEU CA 1 91 LEU C 1 92 PRO N 104.10 164.10 105.34 103.79 103.75 0.58 13 0 "[ . 1 . 2]"
49 PHI 1 93 THR C 1 94 LYS N 1 94 LYS CA 1 94 LYS C -149.97 -89.97 -133.76 -140.62 -142.83 . . 0 "[ . 1 . 2]"
50 PSI 1 94 LYS N 1 94 LYS CA 1 94 LYS C 1 95 PRO N 110.53 170.53 150.04 143.04 155.15 . . 0 "[ . 1 . 2]"
51 PHI 1 97 GLU C 1 98 TYR N 1 98 TYR CA 1 98 TYR C -131.16 -71.16 -116.05 -119.27 -119.72 . . 0 "[ . 1 . 2]"
52 PSI 1 98 TYR N 1 98 TYR CA 1 98 TYR C 1 99 PHE N 110.34 170.34 119.62 110.32 135.02 0.02 6 0 "[ . 1 . 2]"
53 PHI 1 100 VAL C 1 101 ASN N 1 101 ASN CA 1 101 ASN C -139.53 -79.53 -80.26 -79.69 -79.75 0.08 17 0 "[ . 1 . 2]"
54 PSI 1 101 ASN N 1 101 ASN CA 1 101 ASN C 1 102 ILE N 100.78 160.78 107.93 108.34 107.44 0.22 12 0 "[ . 1 . 2]"
55 PHI 1 101 ASN C 1 102 ILE N 1 102 ILE CA 1 102 ILE C -140.85 -80.85 -108.34 -113.46 -100.92 . . 0 "[ . 1 . 2]"
56 PSI 1 102 ILE N 1 102 ILE CA 1 102 ILE C 1 103 LEU N 104.41 164.41 110.85 111.72 111.38 . . 0 "[ . 1 . 2]"
57 PHI 1 102 ILE C 1 103 LEU N 1 103 LEU CA 1 103 LEU C -132.84 -72.84 -132.08 -133.03 -128.90 0.19 10 0 "[ . 1 . 2]"
58 PSI 1 103 LEU N 1 103 LEU CA 1 103 LEU C 1 104 PHE N 99.98 159.98 130.23 127.54 133.48 . . 0 "[ . 1 . 2]"
59 PHI 1 103 LEU C 1 104 PHE N 1 104 PHE CA 1 104 PHE C -143.02 -83.02 -101.67 -104.31 -98.40 . . 0 "[ . 1 . 2]"
60 PSI 1 104 PHE N 1 104 PHE CA 1 104 PHE C 1 105 GLU N 104.44 164.44 112.40 112.88 112.66 . . 0 "[ . 1 . 2]"
61 PHI 1 106 GLU C 1 107 VAL N 1 107 VAL CA 1 107 VAL C -135.11 -75.11 -130.89 -134.14 -127.55 . . 0 "[ . 1 . 2]"
62 PSI 1 107 VAL N 1 107 VAL CA 1 107 VAL C 1 108 HIS N 100.49 160.49 110.92 105.85 115.04 . . 0 "[ . 1 . 2]"
63 PHI 1 111 GLY C 1 112 SER N 1 112 SER CA 1 112 SER C -134.20 -74.20 -103.66 -105.91 -100.59 . . 0 "[ . 1 . 2]"
64 PSI 1 112 SER N 1 112 SER CA 1 112 SER C 1 113 PRO N 101.01 161.01 155.18 154.81 155.90 . . 0 "[ . 1 . 2]"
65 PHI 1 115 LYS C 1 116 ALA N 1 116 ALA CA 1 116 ALA C -141.90 -81.90 -113.88 -118.18 -103.86 . . 0 "[ . 1 . 2]"
66 PSI 1 116 ALA N 1 116 ALA CA 1 116 ALA C 1 117 ASP N 97.66 157.66 109.02 103.47 123.21 . . 0 "[ . 1 . 2]"
67 PHI 1 116 ALA C 1 117 ASP N 1 117 ASP CA 1 117 ASP C -128.68 -68.68 -75.83 -78.72 -82.58 . . 0 "[ . 1 . 2]"
68 PSI 1 117 ASP N 1 117 ASP CA 1 117 ASP C 1 118 ILE N 89.77 149.77 112.77 109.85 114.60 . . 0 "[ . 1 . 2]"
69 PHI 1 117 ASP C 1 118 ILE N 1 118 ILE CA 1 118 ILE C -129.29 -69.29 -95.33 -99.83 -88.84 . . 0 "[ . 1 . 2]"
70 PSI 1 118 ILE N 1 118 ILE CA 1 118 ILE C 1 119 GLU N 94.69 154.69 137.29 143.52 138.37 . . 0 "[ . 1 . 2]"
71 PHI 1 118 ILE C 1 119 GLU N 1 119 GLU CA 1 119 GLU C -141.29 -81.29 -117.69 -130.02 -104.11 . . 0 "[ . 1 . 2]"
72 PSI 1 119 GLU N 1 119 GLU CA 1 119 GLU C 1 120 MET N 107.43 167.43 163.01 166.95 166.03 0.05 7 0 "[ . 1 . 2]"
73 PHI 1 119 GLU C 1 120 MET N 1 120 MET CA 1 120 MET C -127.30 -67.30 -80.45 -89.22 -71.53 . . 0 "[ . 1 . 2]"
74 PSI 1 120 MET N 1 120 MET CA 1 120 MET C 1 121 PRO N 89.22 149.22 134.32 121.99 141.78 . . 0 "[ . 1 . 2]"
75 CHI1 1 66 LEU N 1 66 LEU CA 1 66 LEU CB 1 66 LEU CG 150.00 -150.00 -164.96 149.67 -151.57 0.33 12 0 "[ . 1 . 2]"
76 CHI2 1 66 LEU CA 1 66 LEU CB 1 66 LEU CG 1 66 LEU CD1 30.00 90.00 77.00 84.36 80.93 . . 0 "[ . 1 . 2]"
stop_
save_
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