NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
381057 |
1itl   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1itl
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 101
_TA_constraint_stats_list.Viol_count 11
_TA_constraint_stats_list.Viol_total 13.70
_TA_constraint_stats_list.Viol_max 2.98
_TA_constraint_stats_list.Viol_rms 0.46
_TA_constraint_stats_list.Viol_average_all_restraints 0.14
_TA_constraint_stats_list.Viol_average_violations_only 1.25
_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 5 ASP C 1 6 ILE N 1 6 ILE CA 1 6 ILE C -90.00 -30.00 -29.49 -29.49 -29.49 0.51 1 0 "[ ]"
2 . 1 6 ILE C 1 7 THR N 1 7 THR CA 1 7 THR C -90.00 -30.00 -46.29 -46.29 -46.29 . . 0 "[ ]"
3 . 1 7 THR C 1 8 LEU N 1 8 LEU CA 1 8 LEU C -90.00 -30.00 -48.24 -48.24 -48.24 . . 0 "[ ]"
4 . 1 8 LEU C 1 9 GLN N 1 9 GLN CA 1 9 GLN C -90.00 -30.00 -38.35 -38.35 -38.35 . . 0 "[ ]"
5 . 1 9 GLN C 1 10 GLU N 1 10 GLU CA 1 10 GLU C -90.00 -30.00 -61.85 -61.85 -61.85 . . 0 "[ ]"
6 . 1 10 GLU C 1 11 ILE N 1 11 ILE CA 1 11 ILE C -90.00 -30.00 -45.87 -45.87 -45.87 . . 0 "[ ]"
7 . 1 11 ILE C 1 12 ILE N 1 12 ILE CA 1 12 ILE C -90.00 -30.00 -37.97 -37.97 -37.97 . . 0 "[ ]"
8 . 1 12 ILE C 1 13 LYS N 1 13 LYS CA 1 13 LYS C -90.00 -30.00 -48.45 -48.45 -48.45 . . 0 "[ ]"
9 . 1 13 LYS C 1 14 THR N 1 14 THR CA 1 14 THR C -90.00 -30.00 -56.54 -56.54 -56.54 . . 0 "[ ]"
10 . 1 14 THR C 1 15 LEU N 1 15 LEU CA 1 15 LEU C -90.00 -30.00 -61.60 -61.60 -61.60 . . 0 "[ ]"
11 . 1 15 LEU C 1 16 ASN N 1 16 ASN CA 1 16 ASN C -90.00 -30.00 -37.02 -37.02 -37.02 . . 0 "[ ]"
12 . 1 16 ASN C 1 17 SER N 1 17 SER CA 1 17 SER C -90.00 -30.00 -55.11 -55.11 -55.11 . . 0 "[ ]"
13 . 1 17 SER C 1 18 LEU N 1 18 LEU CA 1 18 LEU C -90.00 -30.00 -37.76 -37.76 -37.76 . . 0 "[ ]"
14 . 1 41 THR C 1 42 GLU N 1 42 GLU CA 1 42 GLU C -90.00 -30.00 -47.02 -47.02 -47.02 . . 0 "[ ]"
15 . 1 42 GLU C 1 43 LYS N 1 43 LYS CA 1 43 LYS C -90.00 -30.00 -30.51 -30.51 -30.51 . . 0 "[ ]"
16 . 1 43 LYS C 1 44 GLU N 1 44 GLU CA 1 44 GLU C -90.00 -30.00 -75.12 -75.12 -75.12 . . 0 "[ ]"
17 . 1 44 GLU C 1 45 THR N 1 45 THR CA 1 45 THR C -90.00 -30.00 -49.70 -49.70 -49.70 . . 0 "[ ]"
18 . 1 45 THR C 1 46 PHE N 1 46 PHE CA 1 46 PHE C -90.00 -30.00 -69.09 -69.09 -69.09 . . 0 "[ ]"
19 . 1 46 PHE C 1 47 CYS N 1 47 CYS CA 1 47 CYS C -90.00 -30.00 -62.26 -62.26 -62.26 . . 0 "[ ]"
20 . 1 47 CYS C 1 48 ARG N 1 48 ARG CA 1 48 ARG C -90.00 -30.00 -72.98 -72.98 -72.98 . . 0 "[ ]"
21 . 1 48 ARG C 1 49 ALA N 1 49 ALA CA 1 49 ALA C -90.00 -30.00 -42.77 -42.77 -42.77 . . 0 "[ ]"
22 . 1 49 ALA C 1 50 ALA N 1 50 ALA CA 1 50 ALA C -90.00 -30.00 -43.64 -43.64 -43.64 . . 0 "[ ]"
23 . 1 50 ALA C 1 51 THR N 1 51 THR CA 1 51 THR C -90.00 -30.00 -42.13 -42.13 -42.13 . . 0 "[ ]"
24 . 1 51 THR C 1 52 VAL N 1 52 VAL CA 1 52 VAL C -90.00 -30.00 -45.76 -45.76 -45.76 . . 0 "[ ]"
25 . 1 52 VAL C 1 53 LEU N 1 53 LEU CA 1 53 LEU C -90.00 -30.00 -54.66 -54.66 -54.66 . . 0 "[ ]"
26 . 1 54 ARG C 1 55 GLN N 1 55 GLN CA 1 55 GLN C -90.00 -30.00 -50.96 -50.96 -50.96 . . 0 "[ ]"
27 . 1 55 GLN C 1 56 PHE N 1 56 PHE CA 1 56 PHE C -90.00 -30.00 -38.11 -38.11 -38.11 . . 0 "[ ]"
28 . 1 56 PHE C 1 57 TYR N 1 57 TYR CA 1 57 TYR C -90.00 -30.00 -63.14 -63.14 -63.14 . . 0 "[ ]"
29 . 1 57 TYR C 1 58 SER N 1 58 SER CA 1 58 SER C -90.00 -30.00 -54.54 -54.54 -54.54 . . 0 "[ ]"
30 . 1 72 GLN C 1 73 GLN N 1 73 GLN CA 1 73 GLN C -90.00 -30.00 -51.24 -51.24 -51.24 . . 0 "[ ]"
31 . 1 73 GLN C 1 74 PHE N 1 74 PHE CA 1 74 PHE C -90.00 -30.00 -40.75 -40.75 -40.75 . . 0 "[ ]"
32 . 1 74 PHE C 1 75 HIS N 1 75 HIS CA 1 75 HIS C -90.00 -30.00 -57.34 -57.34 -57.34 . . 0 "[ ]"
33 . 1 75 HIS C 1 76 ARG N 1 76 ARG CA 1 76 ARG C -90.00 -30.00 -63.19 -63.19 -63.19 . . 0 "[ ]"
34 . 1 76 ARG C 1 77 HIS N 1 77 HIS CA 1 77 HIS C -90.00 -30.00 -54.11 -54.11 -54.11 . . 0 "[ ]"
35 . 1 77 HIS C 1 78 LYS N 1 78 LYS CA 1 78 LYS C -90.00 -30.00 -49.82 -49.82 -49.82 . . 0 "[ ]"
36 . 1 78 LYS C 1 79 GLN N 1 79 GLN CA 1 79 GLN C -90.00 -30.00 -52.44 -52.44 -52.44 . . 0 "[ ]"
37 . 1 79 GLN C 1 80 LEU N 1 80 LEU CA 1 80 LEU C -90.00 -30.00 -48.98 -48.98 -48.98 . . 0 "[ ]"
38 . 1 80 LEU C 1 81 ILE N 1 81 ILE CA 1 81 ILE C -90.00 -30.00 -43.95 -43.95 -43.95 . . 0 "[ ]"
39 . 1 81 ILE C 1 82 ARG N 1 82 ARG CA 1 82 ARG C -90.00 -30.00 -48.61 -48.61 -48.61 . . 0 "[ ]"
40 . 1 82 ARG C 1 83 PHE N 1 83 PHE CA 1 83 PHE C -90.00 -30.00 -55.54 -55.54 -55.54 . . 0 "[ ]"
41 . 1 83 PHE C 1 84 LEU N 1 84 LEU CA 1 84 LEU C -90.00 -30.00 -51.48 -51.48 -51.48 . . 0 "[ ]"
42 . 1 84 LEU C 1 85 LYS N 1 85 LYS CA 1 85 LYS C -90.00 -30.00 -58.30 -58.30 -58.30 . . 0 "[ ]"
43 . 1 85 LYS C 1 86 ARG N 1 86 ARG CA 1 86 ARG C -90.00 -30.00 -43.57 -43.57 -43.57 . . 0 "[ ]"
44 . 1 86 ARG C 1 87 LEU N 1 87 LEU CA 1 87 LEU C -90.00 -30.00 -68.30 -68.30 -68.30 . . 0 "[ ]"
45 . 1 87 LEU C 1 88 ASP N 1 88 ASP CA 1 88 ASP C -90.00 -30.00 -40.40 -40.40 -40.40 . . 0 "[ ]"
46 . 1 88 ASP C 1 89 ARG N 1 89 ARG CA 1 89 ARG C -90.00 -30.00 -46.18 -46.18 -46.18 . . 0 "[ ]"
47 . 1 89 ARG C 1 90 ASN N 1 90 ASN CA 1 90 ASN C -90.00 -30.00 -56.81 -56.81 -56.81 . . 0 "[ ]"
48 . 1 90 ASN C 1 91 LEU N 1 91 LEU CA 1 91 LEU C -90.00 -30.00 -34.33 -34.33 -34.33 . . 0 "[ ]"
49 . 1 110 LEU C 1 111 GLU N 1 111 GLU CA 1 111 GLU C -90.00 -30.00 -38.46 -38.46 -38.46 . . 0 "[ ]"
50 . 1 111 GLU C 1 112 ASN N 1 112 ASN CA 1 112 ASN C -90.00 -30.00 -59.28 -59.28 -59.28 . . 0 "[ ]"
51 . 1 112 ASN C 1 113 PHE N 1 113 PHE CA 1 113 PHE C -90.00 -30.00 -40.74 -40.74 -40.74 . . 0 "[ ]"
52 . 1 113 PHE C 1 114 LEU N 1 114 LEU CA 1 114 LEU C -90.00 -30.00 -56.57 -56.57 -56.57 . . 0 "[ ]"
53 . 1 114 LEU C 1 115 GLU N 1 115 GLU CA 1 115 GLU C -90.00 -30.00 -36.80 -36.80 -36.80 . . 0 "[ ]"
54 . 1 115 GLU C 1 116 ARG N 1 116 ARG CA 1 116 ARG C -90.00 -30.00 -60.16 -60.16 -60.16 . . 0 "[ ]"
55 . 1 116 ARG C 1 117 LEU N 1 117 LEU CA 1 117 LEU C -90.00 -30.00 -43.64 -43.64 -43.64 . . 0 "[ ]"
56 . 1 117 LEU C 1 118 LYS N 1 118 LYS CA 1 118 LYS C -90.00 -30.00 -52.08 -52.08 -52.08 . . 0 "[ ]"
57 . 1 118 LYS C 1 119 THR N 1 119 THR CA 1 119 THR C -90.00 -30.00 -42.50 -42.50 -42.50 . . 0 "[ ]"
58 . 1 119 THR C 1 120 ILE N 1 120 ILE CA 1 120 ILE C -90.00 -30.00 -46.56 -46.56 -46.56 . . 0 "[ ]"
59 . 1 120 ILE C 1 121 MET N 1 121 MET CA 1 121 MET C -90.00 -30.00 -40.56 -40.56 -40.56 . . 0 "[ ]"
60 . 1 121 MET C 1 122 ARG N 1 122 ARG CA 1 122 ARG C -90.00 -30.00 -53.92 -53.92 -53.92 . . 0 "[ ]"
61 . 1 122 ARG C 1 123 GLU N 1 123 GLU CA 1 123 GLU C -90.00 -30.00 -37.36 -37.36 -37.36 . . 0 "[ ]"
62 . 1 123 GLU C 1 124 LYS N 1 124 LYS CA 1 124 LYS C -90.00 -30.00 -75.53 -75.53 -75.53 . . 0 "[ ]"
63 . 1 124 LYS C 1 125 TYR N 1 125 TYR CA 1 125 TYR C -90.00 -30.00 -33.66 -33.66 -33.66 . . 0 "[ ]"
64 . 1 125 TYR C 1 126 SER N 1 126 SER CA 1 126 SER C -90.00 -30.00 -91.76 -91.76 -91.76 1.76 1 0 "[ ]"
65 . 1 20 GLU C 1 21 GLN N 1 21 GLN CA 1 21 GLN C -160.00 -80.00 -115.20 -115.20 -115.20 . . 0 "[ ]"
66 . 1 22 LYS C 1 23 THR N 1 23 THR CA 1 23 THR C -160.00 -80.00 -132.49 -132.49 -132.49 . . 0 "[ ]"
67 . 1 29 THR C 1 30 VAL N 1 30 VAL CA 1 30 VAL C -160.00 -80.00 -114.11 -114.11 -114.11 . . 0 "[ ]"
68 . 1 59 HIS C 1 60 HIS N 1 60 HIS CA 1 60 HIS C -160.00 -80.00 -83.44 -83.44 -83.44 . . 0 "[ ]"
69 . 1 65 ARG C 1 66 CYS N 1 66 CYS CA 1 66 CYS C -160.00 -80.00 -83.05 -83.05 -83.05 . . 0 "[ ]"
70 . 1 68 GLY C 1 69 ALA N 1 69 ALA CA 1 69 ALA C -160.00 -80.00 -100.85 -100.85 -100.85 . . 0 "[ ]"
71 . 1 69 ALA C 1 70 THR N 1 70 THR CA 1 70 THR C -160.00 -80.00 -157.22 -157.22 -157.22 . . 0 "[ ]"
72 . 1 96 GLY C 1 97 LEU N 1 97 LEU CA 1 97 LEU C -160.00 -80.00 -94.59 -94.59 -94.59 . . 0 "[ ]"
73 . 1 102 VAL C 1 103 LYS N 1 103 LYS CA 1 103 LYS C -160.00 -80.00 -125.19 -125.19 -125.19 . . 0 "[ ]"
74 . 1 4 CYS C 1 5 ASP N 1 5 ASP CA 1 5 ASP C -90.00 -150.00 -92.98 -92.98 -92.98 2.98 1 0 "[ ]"
75 . 1 3 LYS C 1 4 CYS N 1 4 CYS CA 1 4 CYS C -90.00 -150.00 -32.53 -32.53 -32.53 . . 0 "[ ]"
76 . 1 19 THR C 1 20 GLU N 1 20 GLU CA 1 20 GLU C -90.00 -150.00 -33.56 -33.56 -33.56 . . 0 "[ ]"
77 . 1 21 GLN C 1 22 LYS N 1 22 LYS CA 1 22 LYS C -90.00 -150.00 -88.56 -88.56 -88.56 . . 0 "[ ]"
78 . 1 25 CYS C 1 26 THR N 1 26 THR CA 1 26 THR C -90.00 -150.00 -76.03 -76.03 -76.03 . . 0 "[ ]"
79 . 1 27 GLU C 1 28 LEU N 1 28 LEU CA 1 28 LEU C -90.00 -150.00 -91.07 -91.07 -91.07 1.07 1 0 "[ ]"
80 . 1 28 LEU C 1 29 THR N 1 29 THR CA 1 29 THR C -90.00 -150.00 -25.09 -25.09 -25.09 . . 0 "[ ]"
81 . 1 30 VAL C 1 31 THR N 1 31 THR CA 1 31 THR C -90.00 -150.00 -72.85 -72.85 -72.85 . . 0 "[ ]"
82 . 1 31 THR C 1 32 ASP N 1 32 ASP CA 1 32 ASP C -90.00 -150.00 -91.65 -91.65 -91.65 1.65 1 0 "[ ]"
83 . 1 32 ASP C 1 33 ILE N 1 33 ILE CA 1 33 ILE C -90.00 -150.00 -41.14 -41.14 -41.14 . . 0 "[ ]"
84 . 1 34 PHE C 1 35 ALA N 1 35 ALA CA 1 35 ALA C -90.00 -150.00 -90.66 -90.66 -90.66 0.66 1 0 "[ ]"
85 . 1 35 ALA C 1 36 ALA N 1 36 ALA CA 1 36 ALA C -90.00 -150.00 -149.51 -149.51 -149.51 0.49 1 0 "[ ]"
86 . 1 36 ALA C 1 37 SER N 1 37 SER CA 1 37 SER C -90.00 -150.00 -80.18 -80.18 -80.18 . . 0 "[ ]"
87 . 1 37 SER C 1 38 LYS N 1 38 LYS CA 1 38 LYS C -90.00 -150.00 -59.43 -59.43 -59.43 . . 0 "[ ]"
88 . 1 60 HIS C 1 61 GLU N 1 61 GLU CA 1 61 GLU C -90.00 -150.00 -44.28 -44.28 -44.28 . . 0 "[ ]"
89 . 1 62 LYS C 1 63 ASP N 1 63 ASP CA 1 63 ASP C -90.00 -150.00 -91.32 -91.32 -91.32 1.32 1 0 "[ ]"
90 . 1 63 ASP C 1 64 THR N 1 64 THR CA 1 64 THR C -90.00 -150.00 13.79 13.79 13.79 . . 0 "[ ]"
91 . 1 66 CYS C 1 67 LEU N 1 67 LEU CA 1 67 LEU C -90.00 -150.00 -90.47 -90.47 -90.47 0.47 1 0 "[ ]"
92 . 1 70 THR C 1 71 ALA N 1 71 ALA CA 1 71 ALA C -90.00 -150.00 -178.41 -178.41 -178.41 . . 0 "[ ]"
93 . 1 71 ALA C 1 72 GLN N 1 72 GLN CA 1 72 GLN C -90.00 -150.00 -58.32 -58.32 -58.32 . . 0 "[ ]"
94 . 1 93 GLY C 1 94 LEU N 1 94 LEU CA 1 94 LEU C -90.00 -150.00 -53.59 -53.59 -53.59 . . 0 "[ ]"
95 . 1 97 LEU C 1 98 ASN N 1 98 ASN CA 1 98 ASN C -90.00 -150.00 -148.01 -148.01 -148.01 1.99 1 0 "[ ]"
96 . 1 98 ASN C 1 99 SER N 1 99 SER CA 1 99 SER C -90.00 -150.00 -164.75 -164.75 -164.75 . . 0 "[ ]"
97 . 1 99 SER C 1 100 CYS N 1 100 CYS CA 1 100 CYS C -90.00 -150.00 -149.19 -149.19 -149.19 0.81 1 0 "[ ]"
98 . 1 103 LYS C 1 104 GLU N 1 104 GLU CA 1 104 GLU C -90.00 -150.00 -31.50 -31.50 -31.50 . . 0 "[ ]"
99 . 1 105 ALA C 1 106 ASN N 1 106 ASN CA 1 106 ASN C -90.00 -150.00 85.04 85.04 85.04 . . 0 "[ ]"
100 . 1 108 SER C 1 109 THR N 1 109 THR CA 1 109 THR C -90.00 -150.00 -86.21 -86.21 -86.21 . . 0 "[ ]"
101 . 1 109 THR C 1 110 LEU N 1 110 LEU CA 1 110 LEU C -90.00 -150.00 1.58 1.58 1.58 . . 0 "[ ]"
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