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 |
|
|
590126 |
2mzz   |
25509 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2mzz
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 106
_TA_constraint_stats_list.Viol_count 271
_TA_constraint_stats_list.Viol_total 2540.44
_TA_constraint_stats_list.Viol_max 4.07
_TA_constraint_stats_list.Viol_rms 0.56
_TA_constraint_stats_list.Viol_average_all_restraints 0.24
_TA_constraint_stats_list.Viol_average_violations_only 0.94
_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 ASP C 1 5 THR N 1 5 THR CA 1 5 THR C -80.90 -50.90 -77.28 -78.48 -80.95 1.18 3 0 "[ . 1]"
2 . 1 5 THR C 1 6 PHE N 1 6 PHE CA 1 6 PHE C -81.20 -51.20 -70.25 -69.35 -69.87 2.74 8 0 "[ . 1]"
3 . 1 6 PHE C 1 7 SER N 1 7 SER CA 1 7 SER C -76.80 -46.80 -63.57 -65.42 -65.60 . . 0 "[ . 1]"
4 . 1 7 SER C 1 8 TYR N 1 8 TYR CA 1 8 TYR C -79.50 -49.50 -73.49 -80.80 -53.31 1.30 2 0 "[ . 1]"
5 . 1 11 ASN C 1 12 ASN N 1 12 ASN CA 1 12 ASN C -112.30 -82.30 -109.61 -112.74 -113.15 1.19 5 0 "[ . 1]"
6 . 1 24 LEU C 1 25 CYS N 1 25 CYS CA 1 25 CYS C -115.70 -85.70 -93.65 -114.98 -85.29 0.41 10 0 "[ . 1]"
7 . 1 25 CYS C 1 26 TYR N 1 26 TYR CA 1 26 TYR C -148.50 -118.50 -123.96 -130.21 -118.19 0.31 3 0 "[ . 1]"
8 . 1 26 TYR C 1 27 GLU N 1 27 GLU CA 1 27 GLU C -154.30 -124.30 -135.77 -154.69 -123.18 1.12 1 0 "[ . 1]"
9 . 1 28 VAL C 1 29 LYS N 1 29 LYS CA 1 29 LYS C -131.40 -101.40 -126.68 -126.66 -129.06 0.58 3 0 "[ . 1]"
10 . 1 29 LYS C 1 30 THR N 1 30 THR CA 1 30 THR C -125.90 -95.90 -102.16 -126.42 -95.34 0.56 1 0 "[ . 1]"
11 . 1 33 PRO C 1 34 SER N 1 34 SER CA 1 34 SER C -98.60 -68.60 -85.28 -96.20 -76.73 . . 0 "[ . 1]"
12 . 1 34 SER C 1 35 ARG N 1 35 ARG CA 1 35 ARG C -97.00 -67.00 -74.40 -101.05 -65.99 4.05 10 0 "[ . 1]"
13 . 1 37 PRO C 1 38 LEU N 1 38 LEU CA 1 38 LEU C -99.60 -69.60 -83.23 -100.03 -69.64 0.43 9 0 "[ . 1]"
14 . 1 41 LYS C 1 42 ILE N 1 42 ILE CA 1 42 ILE C -121.30 -91.30 -111.47 -89.80 -96.62 1.50 2 0 "[ . 1]"
15 . 1 42 ILE C 1 43 PHE N 1 43 PHE CA 1 43 PHE C -135.90 -105.90 -117.17 -136.17 -105.59 0.31 9 0 "[ . 1]"
16 . 1 43 PHE C 1 44 ARG N 1 44 ARG CA 1 44 ARG C -133.60 -103.60 -115.35 -103.66 -107.29 1.02 2 0 "[ . 1]"
17 . 1 44 ARG C 1 45 GLY N 1 45 GLY CA 1 45 GLY C -147.80 -117.80 -145.26 -149.82 -133.52 2.02 10 0 "[ . 1]"
18 . 1 45 GLY C 1 46 GLN N 1 46 GLN CA 1 46 GLN C -150.90 -120.90 -150.50 -153.20 -142.29 2.30 2 0 "[ . 1]"
19 . 1 46 GLN C 1 47 VAL N 1 47 VAL CA 1 47 VAL C -134.60 -104.60 -115.67 -134.92 -103.61 0.99 7 0 "[ . 1]"
20 . 1 49 SER C 1 50 GLU N 1 50 GLU CA 1 50 GLU C -131.70 -101.70 -115.73 -100.98 -101.56 0.72 2 0 "[ . 1]"
21 . 1 50 GLU C 1 51 ASP N 1 51 ASP CA 1 51 ASP C -107.20 -77.20 -94.23 -108.13 -76.96 0.93 4 0 "[ . 1]"
22 . 1 51 ASP C 1 52 LYS N 1 52 LYS CA 1 52 LYS C -90.00 -60.00 -69.99 -91.29 -62.21 1.29 4 0 "[ . 1]"
23 . 1 52 LYS C 1 53 TYR N 1 53 TYR CA 1 53 TYR C -109.20 -79.20 -92.30 -109.71 -78.88 0.51 2 0 "[ . 1]"
24 . 1 53 TYR C 1 54 HIS N 1 54 HIS CA 1 54 HIS C -103.20 -73.20 -73.95 -84.57 -71.47 1.73 9 0 "[ . 1]"
25 . 1 55 PRO C 1 56 GLU N 1 56 GLU CA 1 56 GLU C -82.50 -52.50 -78.83 -51.21 -71.42 2.16 7 0 "[ . 1]"
26 . 1 56 GLU C 1 57 MET N 1 57 MET CA 1 57 MET C -106.50 -76.50 -88.44 -108.99 -74.69 2.49 4 0 "[ . 1]"
27 . 1 57 MET C 1 58 ARG N 1 58 ARG CA 1 58 ARG C -78.20 -48.20 -63.39 -79.10 -49.02 0.90 4 0 "[ . 1]"
28 . 1 58 ARG C 1 59 PHE N 1 59 PHE CA 1 59 PHE C -79.90 -49.90 -64.34 -72.98 -50.34 . . 0 "[ . 1]"
29 . 1 59 PHE C 1 60 LEU N 1 60 LEU CA 1 60 LEU C -79.20 -49.20 -76.22 -83.27 -60.65 4.07 8 0 "[ . 1]"
30 . 1 60 LEU C 1 61 SER N 1 61 SER CA 1 61 SER C -79.10 -49.10 -59.10 -55.13 -57.94 . . 0 "[ . 1]"
31 . 1 61 SER C 1 62 LEU N 1 62 LEU CA 1 62 LEU C -81.50 -51.50 -65.04 -67.08 -72.33 . . 0 "[ . 1]"
32 . 1 62 LEU C 1 63 VAL N 1 63 VAL CA 1 63 VAL C -81.80 -51.80 -64.04 -67.17 -61.53 . . 0 "[ . 1]"
33 . 1 63 VAL C 1 64 SER N 1 64 SER CA 1 64 SER C -78.50 -48.50 -75.63 -78.73 -79.21 0.84 1 0 "[ . 1]"
34 . 1 65 LYS C 1 66 TRP N 1 66 TRP CA 1 66 TRP C -117.40 -87.40 -86.78 -87.01 -88.20 1.07 5 0 "[ . 1]"
35 . 1 69 HIS C 1 70 ARG N 1 70 ARG CA 1 70 ARG C -78.10 -48.10 -78.42 -78.98 -77.38 0.88 10 0 "[ . 1]"
36 . 1 70 ARG C 1 71 ASP N 1 71 ASP CA 1 71 ASP C -109.90 -79.90 -97.17 -111.03 -79.09 1.13 7 0 "[ . 1]"
37 . 1 72 GLN C 1 73 GLU N 1 73 GLU CA 1 73 GLU C -132.00 -102.00 -120.28 -133.86 -101.81 1.86 2 0 "[ . 1]"
38 . 1 73 GLU C 1 74 TYR N 1 74 TYR CA 1 74 TYR C -137.30 -107.30 -122.12 -120.93 -123.19 . . 0 "[ . 1]"
39 . 1 74 TYR C 1 75 GLU N 1 75 GLU CA 1 75 GLU C -131.20 -101.20 -119.38 -128.18 -109.19 . . 0 "[ . 1]"
40 . 1 75 GLU C 1 76 VAL N 1 76 VAL CA 1 76 VAL C -125.30 -95.30 -124.40 -125.80 -126.21 0.95 1 0 "[ . 1]"
41 . 1 76 VAL C 1 77 THR N 1 77 THR CA 1 77 THR C -124.50 -94.50 -103.89 -118.26 -96.52 . . 0 "[ . 1]"
42 . 1 77 THR C 1 78 TRP N 1 78 TRP CA 1 78 TRP C -153.60 -123.60 -121.06 -120.27 -120.53 3.80 9 0 "[ . 1]"
43 . 1 78 TRP C 1 79 TYR N 1 79 TYR CA 1 79 TYR C -122.90 -92.90 -92.21 -91.96 -92.23 1.88 10 0 "[ . 1]"
44 . 1 79 TYR C 1 80 ILE N 1 80 ILE CA 1 80 ILE C -140.10 -110.10 -111.78 -109.75 -111.66 1.52 10 0 "[ . 1]"
45 . 1 85 CYS C 1 86 THR N 1 86 THR CA 1 86 THR C -82.90 -52.90 -66.93 -70.26 -73.30 1.43 10 0 "[ . 1]"
46 . 1 86 THR C 1 87 LYS N 1 87 LYS CA 1 87 LYS C -78.50 -48.50 -73.09 -80.48 -61.99 1.98 6 0 "[ . 1]"
47 . 1 87 LYS C 1 88 CYS N 1 88 CYS CA 1 88 CYS C -75.50 -45.50 -66.59 -57.04 -57.56 0.87 10 0 "[ . 1]"
48 . 1 88 CYS C 1 89 ALA N 1 89 ALA CA 1 89 ALA C -78.30 -48.30 -63.64 -72.58 -55.25 . . 0 "[ . 1]"
49 . 1 89 ALA C 1 90 ARG N 1 90 ARG CA 1 90 ARG C -82.10 -52.10 -68.61 -65.61 -67.84 . . 0 "[ . 1]"
50 . 1 90 ARG C 1 91 ASP N 1 91 ASP CA 1 91 ASP C -79.20 -49.20 -62.58 -67.84 -68.53 . . 0 "[ . 1]"
51 . 1 91 ASP C 1 92 MET N 1 92 MET CA 1 92 MET C -80.10 -50.10 -62.12 -55.88 -59.04 . . 0 "[ . 1]"
52 . 1 92 MET C 1 93 ALA N 1 93 ALA CA 1 93 ALA C -78.40 -48.40 -57.58 -56.38 -57.40 . . 0 "[ . 1]"
53 . 1 93 ALA C 1 94 THR N 1 94 THR CA 1 94 THR C -81.20 -51.20 -67.13 -66.12 -68.64 . . 0 "[ . 1]"
54 . 1 94 THR C 1 95 PHE N 1 95 PHE CA 1 95 PHE C -81.20 -51.20 -68.66 -70.33 -72.75 . . 0 "[ . 1]"
55 . 1 95 PHE C 1 96 LEU N 1 96 LEU CA 1 96 LEU C -83.10 -53.10 -64.95 -68.69 -69.96 . . 0 "[ . 1]"
56 . 1 96 LEU C 1 97 GLN N 1 97 GLN CA 1 97 GLN C -81.40 -51.40 -75.18 -76.00 -73.26 . . 0 "[ . 1]"
57 . 1 97 GLN C 1 98 GLU N 1 98 GLU CA 1 98 GLU C -98.60 -68.60 -85.37 -96.74 -79.03 . . 0 "[ . 1]"
58 . 1 101 HIS C 1 102 VAL N 1 102 VAL CA 1 102 VAL C -111.10 -81.10 -111.37 -113.50 -106.02 2.40 6 0 "[ . 1]"
59 . 1 102 VAL C 1 103 THR N 1 103 THR CA 1 103 THR C -137.40 -107.40 -106.93 -106.35 -106.63 1.27 2 0 "[ . 1]"
60 . 1 103 THR C 1 104 LEU N 1 104 LEU CA 1 104 LEU C -129.90 -99.90 -118.79 -118.35 -119.90 . . 0 "[ . 1]"
61 . 1 104 LEU C 1 105 THR N 1 105 THR CA 1 105 THR C -119.20 -89.20 -121.72 -122.09 -122.18 3.69 10 0 "[ . 1]"
62 . 1 118 ASP C 1 119 TYR N 1 119 TYR CA 1 119 TYR C -80.30 -50.30 -67.50 -78.29 -54.87 . . 0 "[ . 1]"
63 . 1 119 TYR C 1 120 GLN N 1 120 GLN CA 1 120 GLN C -76.10 -46.10 -55.44 -53.90 -55.52 1.28 7 0 "[ . 1]"
64 . 1 120 GLN C 1 121 GLU N 1 121 GLU CA 1 121 GLU C -78.30 -48.30 -63.76 -63.19 -66.24 . . 0 "[ . 1]"
65 . 1 121 GLU C 1 122 ALA N 1 122 ALA CA 1 122 ALA C -78.30 -48.30 -64.64 -67.37 -62.70 . . 0 "[ . 1]"
66 . 1 122 ALA C 1 123 LEU N 1 123 LEU CA 1 123 LEU C -80.50 -50.50 -64.53 -64.90 -66.30 . . 0 "[ . 1]"
67 . 1 123 LEU C 1 124 ARG N 1 124 ARG CA 1 124 ARG C -78.20 -48.20 -63.63 -66.21 -60.34 . . 0 "[ . 1]"
68 . 1 124 ARG C 1 125 SER N 1 125 SER CA 1 125 SER C -82.30 -52.30 -66.36 -65.94 -68.58 . . 0 "[ . 1]"
69 . 1 125 SER C 1 126 LEU N 1 126 LEU CA 1 126 LEU C -82.00 -52.00 -64.17 -63.52 -64.76 . . 0 "[ . 1]"
70 . 1 126 LEU C 1 127 ALA N 1 127 ALA CA 1 127 ALA C -78.90 -48.90 -69.52 -67.52 -71.63 . . 0 "[ . 1]"
71 . 1 127 ALA C 1 128 GLN N 1 128 GLN CA 1 128 GLN C -80.70 -50.70 -68.49 -69.64 -66.18 . . 0 "[ . 1]"
72 . 1 128 GLN C 1 129 ALA N 1 129 ALA CA 1 129 ALA C -96.50 -66.50 -72.11 -79.09 -65.94 0.56 1 0 "[ . 1]"
73 . 1 132 THR C 1 133 ILE N 1 133 ILE CA 1 133 ILE C -125.80 -95.80 -112.47 -107.80 -112.24 . . 0 "[ . 1]"
74 . 1 136 MET C 1 137 ASN N 1 137 ASN CA 1 137 ASN C -125.70 -95.70 -114.92 -125.70 -106.42 0.00 9 0 "[ . 1]"
75 . 1 137 ASN C 1 138 TYR N 1 138 TYR CA 1 138 TYR C -71.80 -41.80 -52.04 -53.74 -50.47 . . 0 "[ . 1]"
76 . 1 138 TYR C 1 139 ASP N 1 139 ASP CA 1 139 ASP C -76.90 -46.90 -68.68 -66.43 -67.18 . . 0 "[ . 1]"
77 . 1 139 ASP C 1 140 GLU N 1 140 GLU CA 1 140 GLU C -80.60 -50.60 -73.19 -71.27 -71.33 . . 0 "[ . 1]"
78 . 1 140 GLU C 1 141 PHE N 1 141 PHE CA 1 141 PHE C -77.60 -47.60 -71.82 -76.69 -67.18 . . 0 "[ . 1]"
79 . 1 141 PHE C 1 142 GLN N 1 142 GLN CA 1 142 GLN C -81.20 -51.20 -54.32 -58.91 -51.33 . . 0 "[ . 1]"
80 . 1 142 GLN C 1 143 HIS N 1 143 HIS CA 1 143 HIS C -80.40 -50.40 -78.52 -81.63 -70.85 1.23 6 0 "[ . 1]"
81 . 1 143 HIS C 1 144 CYS N 1 144 CYS CA 1 144 CYS C -79.70 -49.70 -62.87 -65.96 -55.99 . . 0 "[ . 1]"
82 . 1 144 CYS C 1 145 TRP N 1 145 TRP CA 1 145 TRP C -75.80 -45.80 -62.45 -55.65 -59.27 . . 0 "[ . 1]"
83 . 1 145 TRP C 1 146 SER N 1 146 SER CA 1 146 SER C -78.00 -48.00 -74.39 -67.57 -74.14 0.63 8 0 "[ . 1]"
84 . 1 146 SER C 1 147 LYS N 1 147 LYS CA 1 147 LYS C -105.60 -75.60 -88.08 -96.66 -75.25 0.35 6 0 "[ . 1]"
85 . 1 148 PHE C 1 149 VAL N 1 149 VAL CA 1 149 VAL C -116.70 -86.70 -91.74 -115.14 -85.04 1.66 1 0 "[ . 1]"
86 . 1 153 GLY C 1 154 ALA N 1 154 ALA CA 1 154 ALA C -87.00 -57.00 -87.09 -87.23 -87.54 1.75 3 0 "[ . 1]"
87 . 1 158 PRO C 1 159 TRP N 1 159 TRP CA 1 159 TRP C -129.80 -99.80 -109.42 -102.61 -105.49 . . 0 "[ . 1]"
88 . 1 159 TRP C 1 160 ASP N 1 160 ASP CA 1 160 ASP C -80.80 -50.80 -80.39 -82.18 -76.29 1.38 2 0 "[ . 1]"
89 . 1 161 GLY C 1 162 LEU N 1 162 LEU CA 1 162 LEU C -73.30 -43.30 -57.13 -57.68 -59.38 . . 0 "[ . 1]"
90 . 1 162 LEU C 1 163 ASP N 1 163 ASP CA 1 163 ASP C -75.90 -45.90 -63.25 -63.84 -63.00 . . 0 "[ . 1]"
91 . 1 163 ASP C 1 164 GLU N 1 164 GLU CA 1 164 GLU C -82.00 -52.00 -68.31 -70.40 -66.73 . . 0 "[ . 1]"
92 . 1 164 GLU C 1 165 HIS N 1 165 HIS CA 1 165 HIS C -78.00 -48.00 -79.19 -78.46 -78.81 1.75 3 0 "[ . 1]"
93 . 1 165 HIS C 1 166 SER N 1 166 SER CA 1 166 SER C -81.70 -51.70 -65.64 -61.86 -63.60 . . 0 "[ . 1]"
94 . 1 166 SER C 1 167 GLN N 1 167 GLN CA 1 167 GLN C -80.10 -50.10 -74.45 -75.70 -76.33 . . 0 "[ . 1]"
95 . 1 167 GLN C 1 168 ALA N 1 168 ALA CA 1 168 ALA C -81.60 -51.60 -70.34 -72.98 -68.64 . . 0 "[ . 1]"
96 . 1 168 ALA C 1 169 LEU N 1 169 LEU CA 1 169 LEU C -79.00 -49.00 -78.13 -80.29 -74.81 1.29 6 0 "[ . 1]"
97 . 1 169 LEU C 1 170 SER N 1 170 SER CA 1 170 SER C -78.30 -48.30 -62.38 -61.27 -61.65 . . 0 "[ . 1]"
98 . 1 170 SER C 1 171 GLY N 1 171 GLY CA 1 171 GLY C -82.70 -52.70 -68.42 -69.37 -66.96 . . 0 "[ . 1]"
99 . 1 171 GLY C 1 172 ARG N 1 172 ARG CA 1 172 ARG C -85.90 -55.90 -74.75 -76.67 -72.82 . . 0 "[ . 1]"
100 . 1 172 ARG C 1 173 LEU N 1 173 LEU CA 1 173 LEU C -77.50 -47.50 -69.36 -70.41 -67.09 . . 0 "[ . 1]"
101 . 1 173 LEU C 1 174 GLY N 1 174 GLY CA 1 174 GLY C -78.40 -48.40 -74.75 -76.13 -73.67 . . 0 "[ . 1]"
102 . 1 174 GLY C 1 175 GLU N 1 175 GLU CA 1 175 GLU C -78.90 -48.90 -73.46 -75.26 -71.68 . . 0 "[ . 1]"
103 . 1 175 GLU C 1 176 ILE N 1 176 ILE CA 1 176 ILE C -86.70 -56.70 -60.01 -61.44 -58.66 . . 0 "[ . 1]"
104 . 1 176 ILE C 1 177 LEU N 1 177 LEU CA 1 177 LEU C -85.40 -55.40 -85.81 -84.84 -85.75 2.17 5 0 "[ . 1]"
105 . 1 177 LEU C 1 178 ARG N 1 178 ARG CA 1 178 ARG C -101.40 -71.40 -84.46 -75.16 -91.79 0.55 3 0 "[ . 1]"
106 . 1 178 ARG C 1 179 HIS N 1 179 HIS CA 1 179 HIS C -106.70 -76.70 -91.49 -106.85 -76.08 0.62 5 0 "[ . 1]"
stop_
save_
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