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 |
|
|
372294 |
1d8z   |
cing | recoord | dress | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1d8z
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 85
_TA_constraint_stats_list.Viol_count 13
_TA_constraint_stats_list.Viol_total 8.12
_TA_constraint_stats_list.Viol_max 1.33
_TA_constraint_stats_list.Viol_rms 0.26
_TA_constraint_stats_list.Viol_average_all_restraints 0.10
_TA_constraint_stats_list.Viol_average_violations_only 0.62
_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 7 LEU C 1 8 ILE N 1 8 ILE CA 1 8 ILE C -160.00 -80.00 -92.75 -92.75 -92.75 . . 0 "[ ]"
2 . 1 8 ILE C 1 9 VAL N 1 9 VAL CA 1 9 VAL C -160.00 -80.00 -101.27 -101.27 -101.27 . . 0 "[ ]"
3 . 1 9 VAL C 1 10 ASN N 1 10 ASN CA 1 10 ASN C -160.00 -80.00 -145.38 -145.38 -145.38 . . 0 "[ ]"
4 . 1 16 MET C 1 17 THR N 1 17 THR CA 1 17 THR C -160.00 -80.00 -157.89 -157.89 -157.89 . . 0 "[ ]"
5 . 1 37 VAL C 1 38 ARG N 1 38 ARG CA 1 38 ARG C -160.00 -80.00 -149.58 -149.58 -149.58 . . 0 "[ ]"
6 . 1 40 LYS C 1 41 ILE N 1 41 ILE CA 1 41 ILE C -160.00 -80.00 -111.71 -111.71 -111.71 . . 0 "[ ]"
7 . 1 45 SER C 1 46 LEU N 1 46 LEU CA 1 46 LEU C -160.00 -80.00 -85.37 -85.37 -85.37 . . 0 "[ ]"
8 . 1 49 GLY C 1 50 PHE N 1 50 PHE CA 1 50 PHE C -160.00 -80.00 -121.23 -121.23 -121.23 . . 0 "[ ]"
9 . 1 50 PHE C 1 51 VAL N 1 51 VAL CA 1 51 VAL C -160.00 -80.00 -144.16 -144.16 -144.16 . . 0 "[ ]"
10 . 1 51 VAL C 1 52 ASN N 1 52 ASN CA 1 52 ASN C -160.00 -80.00 -129.27 -129.27 -129.27 . . 0 "[ ]"
11 . 1 52 ASN C 1 53 TYR N 1 53 TYR CA 1 53 TYR C -160.00 -80.00 -79.01 -79.01 -79.01 0.99 1 0 "[ ]"
12 . 1 64 ASN C 1 65 THR N 1 65 THR CA 1 65 THR C -160.00 -80.00 -133.29 -133.29 -133.29 . . 0 "[ ]"
13 . 1 65 THR C 1 66 LEU N 1 66 LEU CA 1 66 LEU C -160.00 -80.00 -106.90 -106.90 -106.90 . . 0 "[ ]"
14 . 1 67 ASN C 1 68 GLY N 1 68 GLY CA 1 68 GLY C 80.00 160.00 108.80 108.80 108.80 . . 0 "[ ]"
15 . 1 70 LYS C 1 71 LEU N 1 71 LEU CA 1 71 LEU C -160.00 -80.00 -123.14 -123.14 -123.14 . . 0 "[ ]"
16 . 1 73 THR C 1 74 LYS N 1 74 LYS CA 1 74 LYS C -160.00 -80.00 -142.84 -142.84 -142.84 . . 0 "[ ]"
17 . 1 74 LYS C 1 75 THR N 1 75 THR CA 1 75 THR C -160.00 -80.00 -129.42 -129.42 -129.42 . . 0 "[ ]"
18 . 1 77 LYS C 1 78 VAL N 1 78 VAL CA 1 78 VAL C -160.00 -80.00 -84.75 -84.75 -84.75 . . 0 "[ ]"
19 . 1 78 VAL C 1 79 SER N 1 79 SER CA 1 79 SER C -160.00 -80.00 -160.41 -160.41 -160.41 0.41 1 0 "[ ]"
20 . 1 13 PRO C 1 14 GLN N 1 14 GLN CA 1 14 GLN C -90.00 -40.00 -45.36 -45.36 -45.36 . . 0 "[ ]"
21 . 1 15 ASN C 1 16 MET N 1 16 MET CA 1 16 MET C -90.00 -40.00 -49.25 -49.25 -49.25 . . 0 "[ ]"
22 . 1 19 ASP C 1 20 GLU N 1 20 GLU CA 1 20 GLU C -90.00 -40.00 -71.99 -71.99 -71.99 . . 0 "[ ]"
23 . 1 20 GLU C 1 21 PHE N 1 21 PHE CA 1 21 PHE C -90.00 -40.00 -86.66 -86.66 -86.66 . . 0 "[ ]"
24 . 1 22 LYS C 1 23 SER N 1 23 SER CA 1 23 SER C -90.00 -40.00 -61.76 -61.76 -61.76 . . 0 "[ ]"
25 . 1 23 SER C 1 24 LEU N 1 24 LEU CA 1 24 LEU C -90.00 -40.00 -48.45 -48.45 -48.45 . . 0 "[ ]"
26 . 1 24 LEU C 1 25 PHE N 1 25 PHE CA 1 25 PHE C -90.00 -40.00 -84.38 -84.38 -84.38 . . 0 "[ ]"
27 . 1 26 GLY C 1 27 SER N 1 27 SER CA 1 27 SER C -90.00 -40.00 -90.02 -90.02 -90.02 0.02 1 0 "[ ]"
28 . 1 29 GLY C 1 30 ASP N 1 30 ASP CA 1 30 ASP C -90.00 -40.00 -74.04 -74.04 -74.04 . . 0 "[ ]"
29 . 1 38 ARG C 1 39 ASP N 1 39 ASP CA 1 39 ASP C -90.00 -40.00 -43.71 -43.71 -43.71 . . 0 "[ ]"
30 . 1 53 TYR C 1 54 SER N 1 54 SER CA 1 54 SER C -90.00 -40.00 -89.76 -89.76 -89.76 . . 0 "[ ]"
31 . 1 58 ASP C 1 59 ALA N 1 59 ALA CA 1 59 ALA C -90.00 -40.00 -77.32 -77.32 -77.32 . . 0 "[ ]"
32 . 1 59 ALA C 1 60 ASP N 1 60 ASP CA 1 60 ASP C -90.00 -40.00 -69.68 -69.68 -69.68 . . 0 "[ ]"
33 . 1 60 ASP C 1 61 LYS N 1 61 LYS CA 1 61 LYS C -90.00 -40.00 -79.29 -79.29 -79.29 . . 0 "[ ]"
34 . 1 61 LYS C 1 62 ALA N 1 62 ALA CA 1 62 ALA C -90.00 -40.00 -65.94 -65.94 -65.94 . . 0 "[ ]"
35 . 1 63 ILE C 1 64 ASN N 1 64 ASN CA 1 64 ASN C -90.00 -40.00 -81.11 -81.11 -81.11 . . 0 "[ ]"
36 . 1 66 LEU C 1 67 ASN N 1 67 ASN CA 1 67 ASN C -90.00 -40.00 -83.18 -83.18 -83.18 . . 0 "[ ]"
37 . 1 68 GLY C 1 69 LEU N 1 69 LEU CA 1 69 LEU C -90.00 -40.00 -90.44 -90.44 -90.44 0.44 1 0 "[ ]"
38 . 1 69 LEU C 1 70 LYS N 1 70 LYS CA 1 70 LYS C -90.00 -40.00 -90.83 -90.83 -90.83 0.83 1 0 "[ ]"
39 . 1 79 SER C 1 80 TYR N 1 80 TYR CA 1 80 TYR C -90.00 -40.00 -57.69 -57.69 -57.69 . . 0 "[ ]"
40 . 1 2 ASP N 1 2 ASP CA 1 2 ASP CB 1 2 ASP CG 40.00 80.00 59.44 59.44 59.44 . . 0 "[ ]"
41 . 1 6 ASN N 1 6 ASN CA 1 6 ASN CB 1 6 ASN CG 40.00 80.00 39.37 39.37 39.37 0.63 1 0 "[ ]"
42 . 1 15 ASN N 1 15 ASN CA 1 15 ASN CB 1 15 ASN CG 40.00 80.00 68.20 68.20 68.20 . . 0 "[ ]"
43 . 1 19 ASP N 1 19 ASP CA 1 19 ASP CB 1 19 ASP CG 40.00 80.00 45.13 45.13 45.13 . . 0 "[ ]"
44 . 1 60 ASP N 1 60 ASP CA 1 60 ASP CB 1 60 ASP CG 40.00 80.00 61.84 61.84 61.84 . . 0 "[ ]"
45 . 1 7 LEU N 1 7 LEU CA 1 7 LEU CB 1 7 LEU CG -80.00 -40.00 -80.82 -80.82 -80.82 0.82 1 0 "[ ]"
46 . 1 11 TYR N 1 11 TYR CA 1 11 TYR CB 1 11 TYR CG -80.00 -40.00 -77.89 -77.89 -77.89 . . 0 "[ ]"
47 . 1 12 LEU N 1 12 LEU CA 1 12 LEU CB 1 12 LEU CG -80.00 -40.00 -54.23 -54.23 -54.23 . . 0 "[ ]"
48 . 1 25 PHE N 1 25 PHE CA 1 25 PHE CB 1 25 PHE CG -80.00 -40.00 -78.62 -78.62 -78.62 . . 0 "[ ]"
49 . 1 34 CYS N 1 34 CYS CA 1 34 CYS CB 1 34 CYS SG -80.00 -40.00 -39.46 -39.46 -39.46 0.54 1 0 "[ ]"
50 . 1 46 LEU N 1 46 LEU CA 1 46 LEU CB 1 46 LEU CG -80.00 -40.00 -81.33 -81.33 -81.33 1.33 1 0 "[ ]"
51 . 1 50 PHE N 1 50 PHE CA 1 50 PHE CB 1 50 PHE CG -80.00 -40.00 -79.09 -79.09 -79.09 . . 0 "[ ]"
52 . 1 53 TYR N 1 53 TYR CA 1 53 TYR CB 1 53 TYR CG -80.00 -40.00 -80.86 -80.86 -80.86 0.86 1 0 "[ ]"
53 . 1 66 LEU N 1 66 LEU CA 1 66 LEU CB 1 66 LEU CG -80.00 -40.00 -46.84 -46.84 -46.84 . . 0 "[ ]"
54 . 1 69 LEU N 1 69 LEU CA 1 69 LEU CB 1 69 LEU CG -80.00 -40.00 -78.00 -78.00 -78.00 . . 0 "[ ]"
55 . 1 71 LEU N 1 71 LEU CA 1 71 LEU CB 1 71 LEU CG -80.00 -40.00 -70.55 -70.55 -70.55 . . 0 "[ ]"
56 . 1 74 LYS N 1 74 LYS CA 1 74 LYS CB 1 74 LYS CG -80.00 -40.00 -80.20 -80.20 -80.20 0.20 1 0 "[ ]"
57 . 1 80 TYR N 1 80 TYR CA 1 80 TYR CB 1 80 TYR CG -80.00 -40.00 -79.49 -79.49 -79.49 . . 0 "[ ]"
58 . 1 3 SER N 1 3 SER CA 1 3 SER CB 1 3 SER OG 160.00 -160.00 -172.58 -172.58 -172.58 . . 0 "[ ]"
59 . 1 16 MET N 1 16 MET CA 1 16 MET CB 1 16 MET CG 160.00 -160.00 -168.15 -168.15 -168.15 . . 0 "[ ]"
60 . 1 21 PHE N 1 21 PHE CA 1 21 PHE CB 1 21 PHE CG 160.00 -160.00 -169.50 -169.50 -169.50 . . 0 "[ ]"
61 . 1 22 LYS N 1 22 LYS CA 1 22 LYS CB 1 22 LYS CG 160.00 -160.00 -160.55 -160.55 -160.55 . . 0 "[ ]"
62 . 1 24 LEU N 1 24 LEU CA 1 24 LEU CB 1 24 LEU CG 160.00 -160.00 -159.65 -159.65 -159.65 0.35 1 0 "[ ]"
63 . 1 36 LEU N 1 36 LEU CA 1 36 LEU CB 1 36 LEU CG 160.00 -160.00 -166.70 -166.70 -166.70 . . 0 "[ ]"
64 . 1 9 VAL N 1 9 VAL CA 1 9 VAL CB 1 9 VAL CG2 -80.00 -40.00 -52.25 -52.25 -52.25 . . 0 "[ ]"
65 . 1 37 VAL N 1 37 VAL CA 1 37 VAL CB 1 37 VAL CG2 -80.00 -40.00 -57.96 -57.96 -57.96 . . 0 "[ ]"
66 . 1 51 VAL N 1 51 VAL CA 1 51 VAL CB 1 51 VAL CG2 -80.00 -40.00 -75.10 -75.10 -75.10 . . 0 "[ ]"
67 . 1 78 VAL N 1 78 VAL CA 1 78 VAL CB 1 78 VAL CG2 -80.00 -40.00 -62.41 -62.41 -62.41 . . 0 "[ ]"
68 . 1 8 ILE N 1 8 ILE CA 1 8 ILE CB 1 8 ILE CG1 160.00 -160.00 175.69 175.69 175.69 . . 0 "[ ]"
69 . 1 28 ILE N 1 28 ILE CA 1 28 ILE CB 1 28 ILE CG1 -80.00 -40.00 -55.47 -55.47 -55.47 . . 0 "[ ]"
70 . 1 31 ILE N 1 31 ILE CA 1 31 ILE CB 1 31 ILE CG1 -80.00 -40.00 -63.37 -63.37 -63.37 . . 0 "[ ]"
71 . 1 63 ILE N 1 63 ILE CA 1 63 ILE CB 1 63 ILE CG1 -80.00 -40.00 -75.68 -75.68 -75.68 . . 0 "[ ]"
72 . 1 17 THR N 1 17 THR CA 1 17 THR CB 1 17 THR OG1 160.00 -160.00 -163.58 -163.58 -163.58 . . 0 "[ ]"
73 . 1 42 THR N 1 42 THR CA 1 42 THR CB 1 42 THR OG1 160.00 -160.00 -163.51 -163.51 -163.51 . . 0 "[ ]"
74 . 1 73 THR N 1 73 THR CA 1 73 THR CB 1 73 THR OG1 40.00 80.00 59.94 59.94 59.94 . . 0 "[ ]"
75 . 1 7 LEU CA 1 7 LEU CB 1 7 LEU CG 1 7 LEU CD1 -100.00 -20.00 -48.62 -48.62 -48.62 . . 0 "[ ]"
76 . 1 12 LEU CA 1 12 LEU CB 1 12 LEU CG 1 12 LEU CD1 140.00 -140.00 -169.94 -169.94 -169.94 . . 0 "[ ]"
77 . 1 24 LEU CA 1 24 LEU CB 1 24 LEU CG 1 24 LEU CD1 -100.00 -20.00 -67.15 -67.15 -67.15 . . 0 "[ ]"
78 . 1 36 LEU CA 1 36 LEU CB 1 36 LEU CG 1 36 LEU CD1 140.00 -140.00 160.36 160.36 160.36 . . 0 "[ ]"
79 . 1 46 LEU CA 1 46 LEU CB 1 46 LEU CG 1 46 LEU CD1 140.00 -140.00 -175.08 -175.08 -175.08 . . 0 "[ ]"
80 . 1 69 LEU CA 1 69 LEU CB 1 69 LEU CG 1 69 LEU CD1 140.00 -140.00 139.30 139.30 139.30 0.70 1 0 "[ ]"
81 . 1 71 LEU CA 1 71 LEU CB 1 71 LEU CG 1 71 LEU CD1 140.00 -140.00 140.71 140.71 140.71 . . 0 "[ ]"
82 . 1 8 ILE CG2 1 8 ILE CB 1 8 ILE CG1 1 8 ILE CD1 -100.00 -20.00 -57.88 -57.88 -57.88 . . 0 "[ ]"
83 . 1 28 ILE CG2 1 28 ILE CB 1 28 ILE CG1 1 28 ILE CD1 -100.00 -20.00 -48.96 -48.96 -48.96 . . 0 "[ ]"
84 . 1 31 ILE CG2 1 31 ILE CB 1 31 ILE CG1 1 31 ILE CD1 -100.00 -20.00 -93.65 -93.65 -93.65 . . 0 "[ ]"
85 . 1 16 MET CA 1 16 MET CB 1 16 MET CG 1 16 MET SD 140.00 -140.00 142.05 142.05 142.05 . . 0 "[ ]"
stop_
save_
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