NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
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370487 |
1bsh   |
cing | recoord | dress | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1bsh
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 79
_TA_constraint_stats_list.Viol_count 229
_TA_constraint_stats_list.Viol_total 3870.60
_TA_constraint_stats_list.Viol_max 8.48
_TA_constraint_stats_list.Viol_rms 0.32
_TA_constraint_stats_list.Viol_average_all_restraints 0.05
_TA_constraint_stats_list.Viol_average_violations_only 0.56
_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 TYR C 1 5 HIS N 1 5 HIS CA 1 5 HIS C -180.00 -100.00 -128.81 -170.80 -99.41 0.59 1 0 "[ . 1 . 2 . 3]"
2 . 1 5 HIS C 1 6 LEU N 1 6 LEU CA 1 6 LEU C -180.00 -100.00 -122.88 -106.14 -109.96 8.48 15 3 "[ . 1 + -2* . 3]"
3 . 1 6 LEU C 1 7 ASP N 1 7 ASP CA 1 7 ASP C -180.00 -100.00 -145.32 -146.13 -148.33 . . 0 "[ . 1 . 2 . 3]"
4 . 1 7 ASP C 1 8 VAL N 1 8 VAL CA 1 8 VAL C -180.00 -100.00 -105.12 -116.39 -99.04 0.96 14 0 "[ . 1 . 2 . 3]"
5 . 1 8 VAL C 1 9 VAL N 1 9 VAL CA 1 9 VAL C -180.00 -100.00 -131.37 -119.14 -123.47 0.27 22 0 "[ . 1 . 2 . 3]"
6 . 1 9 VAL C 1 10 SER N 1 10 SER CA 1 10 SER C -180.00 -100.00 -138.94 -179.39 -100.34 . . 0 "[ . 1 . 2 . 3]"
7 . 1 22 LYS C 1 23 ILE N 1 23 ILE CA 1 23 ILE C -180.00 -100.00 -104.16 -154.97 -98.01 1.99 7 0 "[ . 1 . 2 . 3]"
8 . 1 23 ILE C 1 24 GLN N 1 24 GLN CA 1 24 GLN C -180.00 -100.00 -150.48 -156.16 -162.78 1.49 16 0 "[ . 1 . 2 . 3]"
9 . 1 24 GLN C 1 25 VAL N 1 25 VAL CA 1 25 VAL C -180.00 -100.00 -115.76 -171.53 -99.05 0.95 7 0 "[ . 1 . 2 . 3]"
10 . 1 25 VAL C 1 26 THR N 1 26 THR CA 1 26 THR C -180.00 -100.00 -127.07 -116.06 -120.51 0.24 21 0 "[ . 1 . 2 . 3]"
11 . 1 32 LEU C 1 33 GLY N 1 33 GLY CA 1 33 GLY C -180.00 -100.00 -102.46 -99.50 -99.54 0.94 19 0 "[ . 1 . 2 . 3]"
12 . 1 33 GLY C 1 34 ILE N 1 34 ILE CA 1 34 ILE C -180.00 -100.00 -140.77 -162.97 -98.09 1.91 18 0 "[ . 1 . 2 . 3]"
13 . 1 40 PRO C 1 41 LEU N 1 41 LEU CA 1 41 LEU C -100.00 -20.00 -93.86 -97.22 -97.84 0.57 20 0 "[ . 1 . 2 . 3]"
14 . 1 41 LEU C 1 42 LEU N 1 42 LEU CA 1 42 LEU C -180.00 -100.00 -147.82 -148.77 -151.85 . . 0 "[ . 1 . 2 . 3]"
15 . 1 42 LEU C 1 43 THR N 1 43 THR CA 1 43 THR C -180.00 -100.00 -132.13 -110.30 -114.62 0.44 18 0 "[ . 1 . 2 . 3]"
16 . 1 43 THR C 1 44 ALA N 1 44 ALA CA 1 44 ALA C -180.00 -100.00 -108.88 -156.87 -99.32 0.68 9 0 "[ . 1 . 2 . 3]"
17 . 1 44 ALA C 1 45 ILE N 1 45 ILE CA 1 45 ILE C -180.00 -100.00 -118.66 -166.70 -99.89 0.11 24 0 "[ . 1 . 2 . 3]"
18 . 1 48 GLY C 1 49 MET N 1 49 MET CA 1 49 MET C -180.00 -100.00 -110.29 -101.46 -102.62 0.44 9 0 "[ . 1 . 2 . 3]"
19 . 1 49 MET C 1 50 ILE N 1 50 ILE CA 1 50 ILE C -180.00 -100.00 -156.77 -179.43 -146.75 . . 0 "[ . 1 . 2 . 3]"
20 . 1 50 ILE C 1 51 ARG N 1 51 ARG CA 1 51 ARG C -180.00 -100.00 -117.75 -152.85 -98.41 1.59 8 0 "[ . 1 . 2 . 3]"
21 . 1 51 ARG C 1 52 ILE N 1 52 ILE CA 1 52 ILE C -180.00 -100.00 -142.34 -134.30 -142.48 . . 0 "[ . 1 . 2 . 3]"
22 . 1 52 ILE C 1 53 VAL N 1 53 VAL CA 1 53 VAL C -180.00 -100.00 -136.61 -139.84 -141.78 . . 0 "[ . 1 . 2 . 3]"
23 . 1 58 HIS C 1 59 GLU N 1 59 GLU CA 1 59 GLU C -180.00 -100.00 -138.86 -157.21 -166.68 0.35 14 0 "[ . 1 . 2 . 3]"
24 . 1 59 GLU C 1 60 GLU N 1 60 GLU CA 1 60 GLU C -180.00 -100.00 -132.51 -130.91 -132.53 . . 0 "[ . 1 . 2 . 3]"
25 . 1 60 GLU C 1 61 PHE N 1 61 PHE CA 1 61 PHE C -180.00 -100.00 -118.66 -121.10 -123.19 . . 0 "[ . 1 . 2 . 3]"
26 . 1 61 PHE C 1 62 ILE N 1 62 ILE CA 1 62 ILE C -180.00 -100.00 -127.02 -154.80 -99.96 0.04 24 0 "[ . 1 . 2 . 3]"
27 . 1 62 ILE C 1 63 TYR N 1 63 TYR CA 1 63 TYR C -180.00 -100.00 -161.06 -163.63 -168.00 . . 0 "[ . 1 . 2 . 3]"
28 . 1 63 TYR C 1 64 LEU N 1 64 LEU CA 1 64 LEU C -180.00 -100.00 -145.54 179.93 -113.36 0.07 21 0 "[ . 1 . 2 . 3]"
29 . 1 67 GLY C 1 68 ILE N 1 68 ILE CA 1 68 ILE C -180.00 -100.00 -115.03 -151.89 -99.36 0.64 19 0 "[ . 1 . 2 . 3]"
30 . 1 68 ILE C 1 69 LEU N 1 69 LEU CA 1 69 LEU C -180.00 -100.00 -118.38 -115.78 -119.37 1.82 21 0 "[ . 1 . 2 . 3]"
31 . 1 69 LEU C 1 70 GLU N 1 70 GLU CA 1 70 GLU C -180.00 -100.00 -148.55 -146.37 -149.65 0.22 10 0 "[ . 1 . 2 . 3]"
32 . 1 70 GLU C 1 71 VAL N 1 71 VAL CA 1 71 VAL C -180.00 -100.00 -101.69 -109.94 -99.24 0.76 13 0 "[ . 1 . 2 . 3]"
33 . 1 71 VAL C 1 72 GLN N 1 72 GLN CA 1 72 GLN C -180.00 -100.00 -124.12 -143.11 -101.45 . . 0 "[ . 1 . 2 . 3]"
34 . 1 75 ASN C 1 76 VAL N 1 76 VAL CA 1 76 VAL C -180.00 -100.00 -136.78 -166.13 -99.18 0.82 1 0 "[ . 1 . 2 . 3]"
35 . 1 76 VAL C 1 77 THR N 1 77 THR CA 1 77 THR C -180.00 -100.00 -150.23 -154.30 -156.11 . . 0 "[ . 1 . 2 . 3]"
36 . 1 77 THR C 1 78 VAL N 1 78 VAL CA 1 78 VAL C -180.00 -100.00 -152.40 179.44 -114.47 0.56 21 0 "[ . 1 . 2 . 3]"
37 . 1 78 VAL C 1 79 LEU N 1 79 LEU CA 1 79 LEU C -180.00 -100.00 -114.49 -118.05 -121.40 . . 0 "[ . 1 . 2 . 3]"
38 . 1 79 LEU C 1 80 ALA N 1 80 ALA CA 1 80 ALA C -180.00 -100.00 -134.67 -139.09 -143.66 . . 0 "[ . 1 . 2 . 3]"
39 . 1 81 ASP C 1 82 THR N 1 82 THR CA 1 82 THR C -180.00 -100.00 -110.99 -103.12 -104.24 0.54 15 0 "[ . 1 . 2 . 3]"
40 . 1 82 THR C 1 83 ALA N 1 83 ALA CA 1 83 ALA C -180.00 -100.00 -153.63 -178.94 -122.38 . . 0 "[ . 1 . 2 . 3]"
41 . 1 83 ALA C 1 84 ILE N 1 84 ILE CA 1 84 ILE C -180.00 -100.00 -117.21 -149.03 -98.93 1.07 19 0 "[ . 1 . 2 . 3]"
42 . 1 91 GLU C 1 92 ALA N 1 92 ALA CA 1 92 ALA C -90.00 -30.00 -77.89 -73.45 -74.87 0.31 10 0 "[ . 1 . 2 . 3]"
43 . 1 92 ALA C 1 93 ARG N 1 93 ARG CA 1 93 ARG C -90.00 -30.00 -78.79 -89.30 -63.67 . . 0 "[ . 1 . 2 . 3]"
44 . 1 93 ARG C 1 94 ALA N 1 94 ALA CA 1 94 ALA C -90.00 -30.00 -90.01 -91.02 -87.74 1.02 22 0 "[ . 1 . 2 . 3]"
45 . 1 94 ALA C 1 95 MET N 1 95 MET CA 1 95 MET C -90.00 -30.00 -75.02 -61.71 -66.29 0.01 5 0 "[ . 1 . 2 . 3]"
46 . 1 95 MET C 1 96 GLU N 1 96 GLU CA 1 96 GLU C -90.00 -30.00 -73.38 -66.16 -68.23 0.06 3 0 "[ . 1 . 2 . 3]"
47 . 1 96 GLU C 1 97 ALA N 1 97 ALA CA 1 97 ALA C -90.00 -30.00 -71.57 -58.22 -60.02 0.53 15 0 "[ . 1 . 2 . 3]"
48 . 1 97 ALA C 1 98 LYS N 1 98 LYS CA 1 98 LYS C -90.00 -30.00 -65.79 -56.00 -57.77 . . 0 "[ . 1 . 2 . 3]"
49 . 1 98 LYS C 1 99 ARG N 1 99 ARG CA 1 99 ARG C -90.00 -30.00 -74.99 -81.94 -86.05 0.23 13 0 "[ . 1 . 2 . 3]"
50 . 1 99 ARG C 1 100 LYS N 1 100 LYS CA 1 100 LYS C -90.00 -30.00 -77.66 -90.08 -57.40 0.08 28 0 "[ . 1 . 2 . 3]"
51 . 1 100 LYS C 1 101 ALA N 1 101 ALA CA 1 101 ALA C -90.00 -30.00 -86.41 -85.72 -86.56 0.50 7 0 "[ . 1 . 2 . 3]"
52 . 1 101 ALA C 1 102 GLU N 1 102 GLU CA 1 102 GLU C -90.00 -30.00 -69.23 -89.49 -50.99 . . 0 "[ . 1 . 2 . 3]"
53 . 1 102 GLU C 1 103 GLU N 1 103 GLU CA 1 103 GLU C -90.00 -30.00 -66.30 -90.28 -45.43 0.28 4 0 "[ . 1 . 2 . 3]"
54 . 1 103 GLU C 1 104 HIS N 1 104 HIS CA 1 104 HIS C -90.00 -30.00 -76.70 -90.10 -60.23 0.10 24 0 "[ . 1 . 2 . 3]"
55 . 1 104 HIS C 1 105 ILE N 1 105 ILE CA 1 105 ILE C -90.00 -30.00 -83.30 -77.85 -78.87 0.33 13 0 "[ . 1 . 2 . 3]"
56 . 1 105 ILE C 1 106 SER N 1 106 SER CA 1 106 SER C -110.00 -10.00 -74.11 -110.58 -44.37 0.58 26 0 "[ . 1 . 2 . 3]"
57 . 1 112 VAL C 1 113 ASP N 1 113 ASP CA 1 113 ASP C -90.00 -30.00 -68.29 -90.83 -38.18 0.83 8 0 "[ . 1 . 2 . 3]"
58 . 1 113 ASP C 1 114 TYR N 1 114 TYR CA 1 114 TYR C -90.00 -30.00 -70.50 -77.92 -60.03 . . 0 "[ . 1 . 2 . 3]"
59 . 1 114 TYR C 1 115 ALA N 1 115 ALA CA 1 115 ALA C -90.00 -30.00 -63.92 -81.54 -53.84 . . 0 "[ . 1 . 2 . 3]"
60 . 1 115 ALA C 1 116 GLN N 1 116 GLN CA 1 116 GLN C -90.00 -30.00 -79.27 -70.77 -73.97 0.68 27 0 "[ . 1 . 2 . 3]"
61 . 1 116 GLN C 1 117 ALA N 1 117 ALA CA 1 117 ALA C -90.00 -30.00 -74.80 -90.88 -60.90 0.88 11 0 "[ . 1 . 2 . 3]"
62 . 1 117 ALA C 1 118 SER N 1 118 SER CA 1 118 SER C -90.00 -30.00 -70.30 -90.19 -51.96 0.19 17 0 "[ . 1 . 2 . 3]"
63 . 1 118 SER C 1 119 ALA N 1 119 ALA CA 1 119 ALA C -90.00 -30.00 -81.49 -90.66 -58.14 0.66 10 0 "[ . 1 . 2 . 3]"
64 . 1 119 ALA C 1 120 GLU N 1 120 GLU CA 1 120 GLU C -90.00 -30.00 -74.40 -82.35 -83.13 . . 0 "[ . 1 . 2 . 3]"
65 . 1 120 GLU C 1 121 LEU N 1 121 LEU CA 1 121 LEU C -90.00 -30.00 -78.31 -87.24 -88.49 0.41 1 0 "[ . 1 . 2 . 3]"
66 . 1 121 LEU C 1 122 ALA N 1 122 ALA CA 1 122 ALA C -90.00 -30.00 -60.19 -81.91 -42.65 . . 0 "[ . 1 . 2 . 3]"
67 . 1 122 ALA C 1 123 LYS N 1 123 LYS CA 1 123 LYS C -90.00 -30.00 -67.35 -80.34 -84.72 . . 0 "[ . 1 . 2 . 3]"
68 . 1 123 LYS C 1 124 ALA N 1 124 ALA CA 1 124 ALA C -90.00 -30.00 -78.82 -90.55 -67.25 0.55 15 0 "[ . 1 . 2 . 3]"
69 . 1 124 ALA C 1 125 ILE N 1 125 ILE CA 1 125 ILE C -90.00 -30.00 -79.06 -89.56 -59.97 . . 0 "[ . 1 . 2 . 3]"
70 . 1 125 ILE C 1 126 ALA N 1 126 ALA CA 1 126 ALA C -90.00 -30.00 -75.69 -90.54 -59.40 0.54 27 0 "[ . 1 . 2 . 3]"
71 . 1 126 ALA C 1 127 GLN N 1 127 GLN CA 1 127 GLN C -90.00 -30.00 -78.32 -90.33 -60.30 0.33 23 0 "[ . 1 . 2 . 3]"
72 . 1 127 GLN C 1 128 LEU N 1 128 LEU CA 1 128 LEU C -90.00 -30.00 -78.60 -90.13 -63.32 0.13 23 0 "[ . 1 . 2 . 3]"
73 . 1 128 LEU C 1 129 ARG N 1 129 ARG CA 1 129 ARG C -90.00 -30.00 -82.94 -73.13 -74.21 0.37 8 0 "[ . 1 . 2 . 3]"
74 . 1 129 ARG C 1 130 VAL N 1 130 VAL CA 1 130 VAL C -90.00 -30.00 -72.45 -90.56 -52.30 0.56 6 0 "[ . 1 . 2 . 3]"
75 . 1 130 VAL C 1 131 ILE N 1 131 ILE CA 1 131 ILE C -90.00 -30.00 -75.90 -76.90 -78.24 1.01 9 0 "[ . 1 . 2 . 3]"
76 . 1 131 ILE C 1 132 GLU N 1 132 GLU CA 1 132 GLU C -90.00 -30.00 -66.57 -86.35 -42.15 . . 0 "[ . 1 . 2 . 3]"
77 . 1 132 GLU C 1 133 LEU N 1 133 LEU CA 1 133 LEU C -90.00 -30.00 -80.56 -71.03 -73.73 0.54 1 0 "[ . 1 . 2 . 3]"
78 . 1 133 LEU C 1 134 THR N 1 134 THR CA 1 134 THR C -90.00 -30.00 -64.56 -75.16 -80.97 . . 0 "[ . 1 . 2 . 3]"
79 . 1 134 THR C 1 135 LYS N 1 135 LYS CA 1 135 LYS C -90.00 -30.00 -65.02 -67.78 -70.91 . . 0 "[ . 1 . 2 . 3]"
stop_
save_
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