NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
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373071 |
1djm   |
cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1djm
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 95
_TA_constraint_stats_list.Viol_count 226
_TA_constraint_stats_list.Viol_total 8069.71
_TA_constraint_stats_list.Viol_max 2.97
_TA_constraint_stats_list.Viol_rms 0.41
_TA_constraint_stats_list.Viol_average_all_restraints 0.12
_TA_constraint_stats_list.Viol_average_violations_only 1.32
_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 3 ASP C 1 4 LYS N 1 4 LYS CA 1 4 LYS C -90.00 -30.00 -65.48 -66.48 -68.19 1.36 8 0 "[ . 1 . 2 . ]"
2 PHI 1 4 LYS C 1 5 GLU N 1 5 GLU CA 1 5 GLU C -160.00 180.00 46.58 -178.93 59.35 1.07 16 0 "[ . 1 . 2 . ]"
3 PHI 1 5 GLU C 1 6 LEU N 1 6 LEU CA 1 6 LEU C -90.00 -30.00 -54.02 -57.43 -58.60 0.92 17 0 "[ . 1 . 2 . ]"
4 PHI 1 6 LEU C 1 7 LYS N 1 7 LYS CA 1 7 LYS C -90.00 -30.00 -84.59 -91.86 -66.25 1.86 8 0 "[ . 1 . 2 . ]"
5 PHI 1 8 PHE C 1 9 LEU N 1 9 LEU CA 1 9 LEU C -160.00 180.00 -90.64 -84.13 -103.12 . . 0 "[ . 1 . 2 . ]"
6 CHI1 1 10 VAL N 1 10 VAL CA 1 10 VAL CB 1 10 VAL CG1 160.00 -160.00 -172.96 -173.37 -174.13 0.17 13 0 "[ . 1 . 2 . ]"
7 PHI 1 10 VAL C 1 11 VAL N 1 11 VAL CA 1 11 VAL C -160.00 180.00 -120.79 -135.27 -74.74 . . 0 "[ . 1 . 2 . ]"
8 CHI1 1 11 VAL N 1 11 VAL CA 1 11 VAL CB 1 11 VAL CG1 160.00 -160.00 -160.75 -164.49 -165.58 1.69 11 0 "[ . 1 . 2 . ]"
9 PHI 1 11 VAL C 1 12 ASP N 1 12 ASP CA 1 12 ASP C -90.00 -30.00 -75.82 -75.02 -77.90 1.62 25 0 "[ . 1 . 2 . ]"
10 PHI 1 12 ASP C 1 13 ASP N 1 13 ASP CA 1 13 ASP C -90.00 -30.00 -69.51 -63.24 -66.54 1.18 5 0 "[ . 1 . 2 . ]"
11 PHI 1 16 THR C 1 17 MET N 1 17 MET CA 1 17 MET C -90.00 -30.00 -60.41 -70.03 -51.03 . . 0 "[ . 1 . 2 . ]"
12 PHI 1 17 MET C 1 18 ARG N 1 18 ARG CA 1 18 ARG C -90.00 -30.00 -66.55 -77.34 -57.38 . . 0 "[ . 1 . 2 . ]"
13 PHI 1 18 ARG C 1 19 ARG N 1 19 ARG CA 1 19 ARG C -90.00 -30.00 -58.75 -59.79 -60.99 . . 0 "[ . 1 . 2 . ]"
14 PHI 1 19 ARG C 1 20 ILE N 1 20 ILE CA 1 20 ILE C -90.00 -30.00 -55.78 -60.41 -49.07 . . 0 "[ . 1 . 2 . ]"
15 CHI1 1 20 ILE N 1 20 ILE CA 1 20 ILE CB 1 20 ILE CG1 -40.00 -80.00 -89.44 -91.99 -92.92 . . 0 "[ . 1 . 2 . ]"
16 PHI 1 20 ILE C 1 21 VAL N 1 21 VAL CA 1 21 VAL C -90.00 -30.00 -52.21 -50.36 -51.90 . . 0 "[ . 1 . 2 . ]"
17 CHI1 1 21 VAL N 1 21 VAL CA 1 21 VAL CB 1 21 VAL CG1 160.00 -160.00 172.13 171.05 170.77 . . 0 "[ . 1 . 2 . ]"
18 PHI 1 21 VAL C 1 22 ARG N 1 22 ARG CA 1 22 ARG C -90.00 -30.00 -59.02 -65.51 -53.97 . . 0 "[ . 1 . 2 . ]"
19 PHI 1 22 ARG C 1 23 ASN N 1 23 ASN CA 1 23 ASN C -90.00 -30.00 -60.83 -61.73 -62.27 . . 0 "[ . 1 . 2 . ]"
20 PHI 1 23 ASN C 1 24 LEU N 1 24 LEU CA 1 24 LEU C -90.00 -30.00 -61.05 -61.31 -61.99 . . 0 "[ . 1 . 2 . ]"
21 PHI 1 24 LEU C 1 25 LEU N 1 25 LEU CA 1 25 LEU C -90.00 -30.00 -62.92 -77.91 -56.34 . . 0 "[ . 1 . 2 . ]"
22 PHI 1 25 LEU C 1 26 LYS N 1 26 LYS CA 1 26 LYS C -90.00 -30.00 -65.60 -66.27 -69.52 . . 0 "[ . 1 . 2 . ]"
23 PHI 1 26 LYS C 1 27 GLU N 1 27 GLU CA 1 27 GLU C -90.00 -30.00 -61.83 -71.61 -51.73 . . 0 "[ . 1 . 2 . ]"
24 PHI 1 29 GLY C 1 30 PHE N 1 30 PHE CA 1 30 PHE C -160.00 180.00 -93.36 -151.38 65.33 . . 0 "[ . 1 . 2 . ]"
25 PHI 1 32 ASN C 1 33 VAL N 1 33 VAL CA 1 33 VAL C -160.00 180.00 -89.55 -97.56 -115.41 . . 0 "[ . 1 . 2 . ]"
26 PHI 1 33 VAL C 1 34 GLU N 1 34 GLU CA 1 34 GLU C -160.00 180.00 -126.24 -138.39 -140.76 . . 0 "[ . 1 . 2 . ]"
27 PHI 1 34 GLU C 1 35 GLU N 1 35 GLU CA 1 35 GLU C -160.00 180.00 -133.91 -178.37 -96.37 2.08 22 0 "[ . 1 . 2 . ]"
28 PHI 1 36 ALA C 1 37 GLU N 1 37 GLU CA 1 37 GLU C -90.00 -30.00 -71.77 -69.48 -71.36 . . 0 "[ . 1 . 2 . ]"
29 PHI 1 40 VAL C 1 41 ASP N 1 41 ASP CA 1 41 ASP C -90.00 -30.00 -67.97 -78.95 -58.57 . . 0 "[ . 1 . 2 . ]"
30 PHI 1 41 ASP C 1 42 ALA N 1 42 ALA CA 1 42 ALA C -90.00 -30.00 -61.08 -69.57 -53.38 . . 0 "[ . 1 . 2 . ]"
31 PHI 1 42 ALA C 1 43 LEU N 1 43 LEU CA 1 43 LEU C -90.00 -30.00 -57.27 -54.73 -55.24 . . 0 "[ . 1 . 2 . ]"
32 PHI 1 44 ASN C 1 45 LYS N 1 45 LYS CA 1 45 LYS C -90.00 -30.00 -61.14 -64.19 -65.97 . . 0 "[ . 1 . 2 . ]"
33 PHI 1 45 LYS C 1 46 LEU N 1 46 LEU CA 1 46 LEU C -90.00 -30.00 -57.55 -55.23 -56.03 . . 0 "[ . 1 . 2 . ]"
34 PHI 1 46 LEU C 1 47 GLN N 1 47 GLN CA 1 47 GLN C -90.00 -30.00 -72.17 -81.47 -65.17 . . 0 "[ . 1 . 2 . ]"
35 PHI 1 50 GLY C 1 51 TYR N 1 51 TYR CA 1 51 TYR C -90.00 -30.00 -74.16 -91.26 -54.32 1.26 3 0 "[ . 1 . 2 . ]"
36 PHI 1 53 PHE C 1 54 VAL N 1 54 VAL CA 1 54 VAL C -160.00 180.00 -133.07 -139.42 -125.19 . . 0 "[ . 1 . 2 . ]"
37 CHI1 1 54 VAL N 1 54 VAL CA 1 54 VAL CB 1 54 VAL CG1 160.00 -160.00 -164.10 -176.15 -158.17 1.83 20 0 "[ . 1 . 2 . ]"
38 CHI1 1 55 ILE N 1 55 ILE CA 1 55 ILE CB 1 55 ILE CG1 -40.00 -80.00 -56.43 -42.19 -77.53 2.47 27 0 "[ . 1 . 2 . ]"
39 PHI 1 55 ILE C 1 56 SER N 1 56 SER CA 1 56 SER C -160.00 180.00 -148.94 -143.69 -144.50 . . 0 "[ . 1 . 2 . ]"
40 PHI 1 56 SER C 1 57 ASP N 1 57 ASP CA 1 57 ASP C -90.00 -30.00 -70.88 -46.93 -62.89 . . 0 "[ . 1 . 2 . ]"
41 PHI 1 62 ASN C 1 63 MET N 1 63 MET CA 1 63 MET C -90.00 -30.00 -84.78 -91.38 -66.98 1.38 23 0 "[ . 1 . 2 . ]"
42 PHI 1 63 MET C 1 64 ASP N 1 64 ASP CA 1 64 ASP C -90.00 -30.00 -55.98 -51.85 -52.55 . . 0 "[ . 1 . 2 . ]"
43 PHI 1 65 GLY C 1 66 LEU N 1 66 LEU CA 1 66 LEU C -90.00 -30.00 -72.76 -72.58 -73.63 . . 0 "[ . 1 . 2 . ]"
44 PHI 1 66 LEU C 1 67 GLU N 1 67 GLU CA 1 67 GLU C -90.00 -30.00 -69.34 -81.19 -60.62 . . 0 "[ . 1 . 2 . ]"
45 PHI 1 67 GLU C 1 68 LEU N 1 68 LEU CA 1 68 LEU C -90.00 -30.00 -57.13 -58.14 -58.48 . . 0 "[ . 1 . 2 . ]"
46 PHI 1 69 LEU C 1 70 LYS N 1 70 LYS CA 1 70 LYS C -90.00 -30.00 -64.40 -69.80 -59.72 . . 0 "[ . 1 . 2 . ]"
47 PHI 1 70 LYS C 1 71 THR N 1 71 THR CA 1 71 THR C -90.00 -30.00 -64.09 -72.87 -56.89 . . 0 "[ . 1 . 2 . ]"
48 PHI 1 71 THR C 1 72 ILE N 1 72 ILE CA 1 72 ILE C -90.00 -30.00 -60.40 -73.36 -45.89 . . 0 "[ . 1 . 2 . ]"
49 CHI1 1 72 ILE N 1 72 ILE CA 1 72 ILE CB 1 72 ILE CG1 -40.00 -80.00 -74.74 -80.63 -42.03 2.16 22 0 "[ . 1 . 2 . ]"
50 PHI 1 72 ILE C 1 73 ARG N 1 73 ARG CA 1 73 ARG C -90.00 -30.00 -66.02 -60.09 -61.23 0.64 4 0 "[ . 1 . 2 . ]"
51 PHI 1 77 ALA C 1 78 MET N 1 78 MET CA 1 78 MET C -160.00 180.00 -84.92 72.45 -60.51 . . 0 "[ . 1 . 2 . ]"
52 PHI 1 78 MET C 1 79 SER N 1 79 SER CA 1 79 SER C -90.00 -30.00 -54.50 -65.34 -33.82 . . 0 "[ . 1 . 2 . ]"
53 PHI 1 79 SER C 1 80 ALA N 1 80 ALA CA 1 80 ALA C -160.00 180.00 -76.34 -111.38 -62.62 . . 0 "[ . 1 . 2 . ]"
54 PHI 1 80 ALA C 1 81 LEU N 1 81 LEU CA 1 81 LEU C -90.00 -30.00 -64.39 -61.72 -64.39 . . 0 "[ . 1 . 2 . ]"
55 CHI1 1 83 VAL N 1 83 VAL CA 1 83 VAL CB 1 83 VAL CG1 -40.00 -80.00 -71.89 -95.75 -37.82 1.92 19 0 "[ . 1 . 2 . ]"
56 PHI 1 83 VAL C 1 84 LEU N 1 84 LEU CA 1 84 LEU C -160.00 180.00 -122.57 -120.50 -124.63 . . 0 "[ . 1 . 2 . ]"
57 PHI 1 84 LEU C 1 85 MET N 1 85 MET CA 1 85 MET C -90.00 -30.00 -80.65 -91.62 -72.53 1.62 20 0 "[ . 1 . 2 . ]"
58 CHI1 1 86 VAL N 1 86 VAL CA 1 86 VAL CB 1 86 VAL CG1 160.00 -160.00 -178.51 -178.24 -178.49 . . 0 "[ . 1 . 2 . ]"
59 CHI1 1 87 THR N 1 87 THR CA 1 87 THR CB 1 87 THR OG1 160.00 -160.00 -175.57 170.94 -169.09 . . 0 "[ . 1 . 2 . ]"
60 PHI 1 88 ALA C 1 89 GLU N 1 89 GLU CA 1 89 GLU C -90.00 -30.00 -83.18 -87.00 -87.81 1.24 16 0 "[ . 1 . 2 . ]"
61 PHI 1 89 GLU C 1 90 ALA N 1 90 ALA CA 1 90 ALA C -90.00 -30.00 -75.73 -87.06 -89.61 1.41 1 0 "[ . 1 . 2 . ]"
62 PHI 1 92 LYS C 1 93 GLU N 1 93 GLU CA 1 93 GLU C -90.00 -30.00 -58.06 -49.32 -52.11 . . 0 "[ . 1 . 2 . ]"
63 PHI 1 93 GLU C 1 94 ASN N 1 94 ASN CA 1 94 ASN C -90.00 -30.00 -68.25 -84.33 -58.02 . . 0 "[ . 1 . 2 . ]"
64 PHI 1 94 ASN C 1 95 ILE N 1 95 ILE CA 1 95 ILE C -90.00 -30.00 -58.76 -57.91 -58.58 . . 0 "[ . 1 . 2 . ]"
65 CHI1 1 95 ILE N 1 95 ILE CA 1 95 ILE CB 1 95 ILE CG1 -40.00 -80.00 -79.29 -78.88 -78.94 2.08 7 0 "[ . 1 . 2 . ]"
66 PHI 1 95 ILE C 1 96 ILE N 1 96 ILE CA 1 96 ILE C -90.00 -30.00 -56.92 -62.08 -51.30 . . 0 "[ . 1 . 2 . ]"
67 CHI1 1 96 ILE N 1 96 ILE CA 1 96 ILE CB 1 96 ILE CG1 -40.00 -80.00 -75.09 -78.41 -79.08 2.97 20 0 "[ . 1 . 2 . ]"
68 PHI 1 96 ILE C 1 97 ALA N 1 97 ALA CA 1 97 ALA C -90.00 -30.00 -54.90 -49.26 -50.83 . . 0 "[ . 1 . 2 . ]"
69 PHI 1 97 ALA C 1 98 ALA N 1 98 ALA CA 1 98 ALA C -90.00 -30.00 -60.85 -60.06 -60.43 . . 0 "[ . 1 . 2 . ]"
70 PHI 1 98 ALA C 1 99 ALA N 1 99 ALA CA 1 99 ALA C -90.00 -30.00 -64.38 -74.22 -55.53 . . 0 "[ . 1 . 2 . ]"
71 PHI 1 99 ALA C 1 100 GLN N 1 100 GLN CA 1 100 GLN C -90.00 -30.00 -63.45 -77.15 -54.08 . . 0 "[ . 1 . 2 . ]"
72 PHI 1 102 GLY C 1 103 ALA N 1 103 ALA CA 1 103 ALA C -90.00 -30.00 -59.75 -58.30 -59.18 . . 0 "[ . 1 . 2 . ]"
73 PHI 1 103 ALA C 1 104 SER N 1 104 SER CA 1 104 SER C -90.00 -30.00 -69.55 -72.89 -72.91 . . 0 "[ . 1 . 2 . ]"
74 PHI 1 106 TYR C 1 107 VAL N 1 107 VAL CA 1 107 VAL C -160.00 180.00 -120.62 -123.12 -127.08 . . 0 "[ . 1 . 2 . ]"
75 CHI1 1 107 VAL N 1 107 VAL CA 1 107 VAL CB 1 107 VAL CG1 160.00 -160.00 171.58 159.62 179.32 0.38 7 0 "[ . 1 . 2 . ]"
76 CHI1 1 108 VAL N 1 108 VAL CA 1 108 VAL CB 1 108 VAL CG1 160.00 -160.00 -167.36 -164.21 -167.69 1.22 6 0 "[ . 1 . 2 . ]"
77 PHI 1 108 VAL C 1 109 LYS N 1 109 LYS CA 1 109 LYS C -90.00 -30.00 -57.83 -75.80 -49.85 . . 0 "[ . 1 . 2 . ]"
78 PHI 1 110 PRO C 1 111 PHE N 1 111 PHE CA 1 111 PHE C -160.00 180.00 -145.31 -178.43 15.79 2.72 10 0 "[ . 1 . 2 . ]"
79 PHI 1 111 PHE C 1 112 THR N 1 112 THR CA 1 112 THR C -160.00 180.00 -143.42 -155.51 -64.67 . . 0 "[ . 1 . 2 . ]"
80 CHI1 1 112 THR N 1 112 THR CA 1 112 THR CB 1 112 THR OG1 40.00 80.00 42.67 39.22 39.15 2.13 16 0 "[ . 1 . 2 . ]"
81 PHI 1 112 THR C 1 113 ALA N 1 113 ALA CA 1 113 ALA C -90.00 -30.00 -58.60 -54.04 -55.13 . . 0 "[ . 1 . 2 . ]"
82 PHI 1 113 ALA C 1 114 ALA N 1 114 ALA CA 1 114 ALA C -90.00 -30.00 -56.94 -65.28 -47.22 . . 0 "[ . 1 . 2 . ]"
83 CHI1 1 115 THR N 1 115 THR CA 1 115 THR CB 1 115 THR OG1 140.00 -140.00 -149.94 -150.38 -150.76 1.25 3 0 "[ . 1 . 2 . ]"
84 PHI 1 115 THR C 1 116 LEU N 1 116 LEU CA 1 116 LEU C -90.00 -30.00 -55.37 -60.21 -47.05 . . 0 "[ . 1 . 2 . ]"
85 PHI 1 116 LEU C 1 117 GLU N 1 117 GLU CA 1 117 GLU C -90.00 -30.00 -63.06 -66.11 -66.50 . . 0 "[ . 1 . 2 . ]"
86 PHI 1 117 GLU C 1 118 GLU N 1 118 GLU CA 1 118 GLU C -90.00 -30.00 -68.52 -78.80 -49.03 . . 0 "[ . 1 . 2 . ]"
87 PHI 1 119 LYS C 1 120 LEU N 1 120 LEU CA 1 120 LEU C -90.00 -30.00 -57.92 -66.28 -53.14 . . 0 "[ . 1 . 2 . ]"
88 PHI 1 120 LEU C 1 121 ASN N 1 121 ASN CA 1 121 ASN C -90.00 -30.00 -56.80 -61.81 -64.37 . . 0 "[ . 1 . 2 . ]"
89 PHI 1 121 ASN C 1 122 LYS N 1 122 LYS CA 1 122 LYS C -90.00 -30.00 -54.76 -54.93 -55.31 . . 0 "[ . 1 . 2 . ]"
90 PHI 1 122 LYS C 1 123 ILE N 1 123 ILE CA 1 123 ILE C -90.00 -30.00 -72.13 -82.33 -62.13 . . 0 "[ . 1 . 2 . ]"
91 CHI1 1 123 ILE N 1 123 ILE CA 1 123 ILE CB 1 123 ILE CG1 -40.00 -80.00 57.30 56.50 56.25 . . 0 "[ . 1 . 2 . ]"
92 PHI 1 123 ILE C 1 124 PHE N 1 124 PHE CA 1 124 PHE C -90.00 -30.00 -57.54 -57.28 -57.56 . . 0 "[ . 1 . 2 . ]"
93 PHI 1 124 PHE C 1 125 GLU N 1 125 GLU CA 1 125 GLU C -90.00 -30.00 -75.96 -74.83 -76.02 0.77 15 0 "[ . 1 . 2 . ]"
94 PHI 1 125 GLU C 1 126 LYS N 1 126 LYS CA 1 126 LYS C -90.00 -30.00 -73.93 -69.27 -70.16 0.57 15 0 "[ . 1 . 2 . ]"
95 PHI 1 128 GLY C 1 129 MET N 1 129 MET CA 1 129 MET C -160.00 180.00 -71.30 -69.29 -70.37 . . 0 "[ . 1 . 2 . ]"
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