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 |
|
|
614553 |
1b28   |
cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1b28
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 104
_TA_constraint_stats_list.Viol_count 160
_TA_constraint_stats_list.Viol_total 4481.41
_TA_constraint_stats_list.Viol_max 10.35
_TA_constraint_stats_list.Viol_rms 0.94
_TA_constraint_stats_list.Viol_average_all_restraints 0.22
_TA_constraint_stats_list.Viol_average_violations_only 2.00
_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 1 MET CA 1 1 MET C 1 2 LYS N 1 2 LYS CA 170.00 -170.00 -179.96 -179.89 179.82 . . 0 "[ . 1 ]"
2 . 1 2 LYS CA 1 2 LYS C 1 3 GLY N 1 3 GLY CA 170.00 -170.00 -179.88 179.51 179.02 . . 0 "[ . 1 ]"
3 . 1 3 GLY CA 1 3 GLY C 1 4 MET N 1 4 MET CA 170.00 -170.00 178.09 177.47 176.87 . . 0 "[ . 1 ]"
4 . 1 4 MET CA 1 4 MET C 1 5 SER N 1 5 SER CA 170.00 -170.00 176.86 176.22 176.02 . . 0 "[ . 1 ]"
5 . 1 5 SER CA 1 5 SER C 1 6 LYS N 1 6 LYS CA 170.00 -170.00 174.74 166.93 -174.40 3.07 8 0 "[ . 1 ]"
6 . 1 6 LYS CA 1 6 LYS C 1 7 MET N 1 7 MET CA 170.00 -170.00 171.21 165.33 -177.13 4.67 2 0 "[ . 1 ]"
7 . 1 7 MET CA 1 7 MET C 1 8 PRO N 1 8 PRO CA 170.00 -170.00 -178.28 176.40 170.42 . . 0 "[ . 1 ]"
8 . 1 8 PRO CA 1 8 PRO C 1 9 GLN N 1 9 GLN CA 170.00 -170.00 -176.37 -176.34 -176.80 1.86 7 0 "[ . 1 ]"
9 . 1 9 GLN CA 1 9 GLN C 1 10 PHE N 1 10 PHE CA 170.00 -170.00 -175.44 -175.52 -178.96 . . 0 "[ . 1 ]"
10 . 1 10 PHE CA 1 10 PHE C 1 11 ASN N 1 11 ASN CA 170.00 -170.00 -175.46 -179.71 -169.90 0.10 9 0 "[ . 1 ]"
11 . 1 11 ASN CA 1 11 ASN C 1 12 LEU N 1 12 LEU CA 170.00 -170.00 179.94 -179.37 179.59 . . 0 "[ . 1 ]"
12 . 1 12 LEU CA 1 12 LEU C 1 13 ARG N 1 13 ARG CA 170.00 -170.00 -176.33 177.98 -170.68 . . 0 "[ . 1 ]"
13 . 1 13 ARG CA 1 13 ARG C 1 14 TRP N 1 14 TRP CA 170.00 -170.00 -173.83 -175.15 -178.57 . . 0 "[ . 1 ]"
14 . 1 14 TRP CA 1 14 TRP C 1 15 PRO N 1 15 PRO CA 170.00 -170.00 171.10 168.67 173.24 1.33 13 0 "[ . 1 ]"
15 . 1 15 PRO CA 1 15 PRO C 1 16 ARG N 1 16 ARG CA 170.00 -170.00 -176.61 179.02 -172.77 . . 0 "[ . 1 ]"
16 . 1 16 ARG CA 1 16 ARG C 1 17 GLU N 1 17 GLU CA 170.00 -170.00 176.04 174.55 177.62 . . 0 "[ . 1 ]"
17 . 1 17 GLU CA 1 17 GLU C 1 18 VAL N 1 18 VAL CA 170.00 -170.00 177.68 176.81 178.78 . . 0 "[ . 1 ]"
18 . 1 18 VAL CA 1 18 VAL C 1 19 LEU N 1 19 LEU CA 170.00 -170.00 176.94 177.98 177.19 . . 0 "[ . 1 ]"
19 . 1 19 LEU CA 1 19 LEU C 1 20 ASP N 1 20 ASP CA 170.00 -170.00 177.51 167.50 -178.15 2.50 13 0 "[ . 1 ]"
20 . 1 20 ASP CA 1 20 ASP C 1 21 LEU N 1 21 LEU CA 170.00 -170.00 173.24 169.67 176.64 0.33 12 0 "[ . 1 ]"
21 . 1 21 LEU CA 1 21 LEU C 1 22 VAL N 1 22 VAL CA 170.00 -170.00 169.38 166.78 173.42 3.22 11 0 "[ . 1 ]"
22 . 1 22 VAL CA 1 22 VAL C 1 23 ARG N 1 23 ARG CA 170.00 -170.00 171.63 170.14 175.88 . . 0 "[ . 1 ]"
23 . 1 23 ARG CA 1 23 ARG C 1 24 LYS N 1 24 LYS CA 170.00 -170.00 177.78 177.47 176.79 . . 0 "[ . 1 ]"
24 . 1 24 LYS CA 1 24 LYS C 1 25 VAL N 1 25 VAL CA 170.00 -170.00 178.72 178.17 177.59 . . 0 "[ . 1 ]"
25 . 1 25 VAL CA 1 25 VAL C 1 26 ALA N 1 26 ALA CA 170.00 -170.00 178.14 177.49 176.94 . . 0 "[ . 1 ]"
26 . 1 26 ALA CA 1 26 ALA C 1 27 GLU N 1 27 GLU CA 170.00 -170.00 175.13 175.16 175.13 . . 0 "[ . 1 ]"
27 . 1 27 GLU CA 1 27 GLU C 1 28 GLU N 1 28 GLU CA 170.00 -170.00 -179.26 -178.83 -179.00 . . 0 "[ . 1 ]"
28 . 1 28 GLU CA 1 28 GLU C 1 29 ASN N 1 29 ASN CA 170.00 -170.00 175.60 175.58 175.27 . . 0 "[ . 1 ]"
29 . 1 29 ASN CA 1 29 ASN C 1 30 GLY N 1 30 GLY CA 170.00 -170.00 -178.31 -177.77 -178.15 . . 0 "[ . 1 ]"
30 . 1 30 GLY CA 1 30 GLY C 1 31 MET N 1 31 MET CA 170.00 -170.00 -176.79 -175.82 -176.37 . . 0 "[ . 1 ]"
31 . 1 31 MET CA 1 31 MET C 1 32 SER N 1 32 SER CA 170.00 -170.00 179.65 -179.86 179.19 . . 0 "[ . 1 ]"
32 . 1 32 SER CA 1 32 SER C 1 33 VAL N 1 33 VAL CA 170.00 -170.00 -176.72 -179.85 -173.35 . . 0 "[ . 1 ]"
33 . 1 33 VAL CA 1 33 VAL C 1 34 ASN N 1 34 ASN CA 170.00 -170.00 179.76 -178.92 -179.36 . . 0 "[ . 1 ]"
34 . 1 34 ASN CA 1 34 ASN C 1 35 SER N 1 35 SER CA 170.00 -170.00 176.64 177.10 176.85 . . 0 "[ . 1 ]"
35 . 1 35 SER CA 1 35 SER C 1 36 TYR N 1 36 TYR CA 170.00 -170.00 -177.84 -178.84 -177.30 . . 0 "[ . 1 ]"
36 . 1 36 TYR CA 1 36 TYR C 1 37 ILE N 1 37 ILE CA 170.00 -170.00 176.19 177.29 176.42 . . 0 "[ . 1 ]"
37 . 1 37 ILE CA 1 37 ILE C 1 38 TYR N 1 38 TYR CA 170.00 -170.00 169.03 169.06 169.05 2.04 5 0 "[ . 1 ]"
38 . 1 38 TYR CA 1 38 TYR C 1 39 GLN N 1 39 GLN CA 170.00 -170.00 177.60 177.72 177.53 . . 0 "[ . 1 ]"
39 . 1 39 GLN CA 1 39 GLN C 1 40 LEU N 1 40 LEU CA 170.00 -170.00 176.07 174.98 174.84 . . 0 "[ . 1 ]"
40 . 1 40 LEU CA 1 40 LEU C 1 41 VAL N 1 41 VAL CA 170.00 -170.00 171.36 169.37 175.71 0.63 4 0 "[ . 1 ]"
41 . 1 41 VAL CA 1 41 VAL C 1 42 MET N 1 42 MET CA 170.00 -170.00 175.14 168.64 179.16 1.36 11 0 "[ . 1 ]"
42 . 1 42 MET CA 1 42 MET C 1 43 GLU N 1 43 GLU CA 170.00 -170.00 172.38 172.24 172.03 . . 0 "[ . 1 ]"
43 . 1 43 GLU CA 1 43 GLU C 1 44 SER N 1 44 SER CA 170.00 -170.00 175.16 176.46 175.92 . . 0 "[ . 1 ]"
44 . 1 44 SER CA 1 44 SER C 1 45 PHE N 1 45 PHE CA 170.00 -170.00 170.35 179.01 176.79 7.80 5 2 "[ - + 1 ]"
45 . 1 45 PHE CA 1 45 PHE C 1 46 LYS N 1 46 LYS CA 170.00 -170.00 -173.46 -174.72 -176.92 5.59 11 1 "[ . 1+ ]"
46 . 1 46 LYS CA 1 46 LYS C 1 47 LYS N 1 47 LYS CA 170.00 -170.00 179.36 168.45 -168.44 1.56 14 0 "[ . 1 ]"
47 . 1 47 LYS CA 1 47 LYS C 1 48 GLU N 1 48 GLU CA 170.00 -170.00 178.94 166.97 -169.82 3.03 2 0 "[ . 1 ]"
48 . 1 48 GLU CA 1 48 GLU C 1 49 GLY N 1 49 GLY CA 170.00 -170.00 -178.58 -179.70 179.40 0.72 7 0 "[ . 1 ]"
49 . 1 49 GLY CA 1 49 GLY C 1 50 ARG N 1 50 ARG CA 170.00 -170.00 -174.21 -173.86 -176.57 8.02 7 2 "[ .-+ 1 ]"
50 . 1 50 ARG CA 1 50 ARG C 1 51 ILE N 1 51 ILE CA 170.00 -170.00 -179.67 170.94 -159.94 10.06 9 2 "[ . +1 - ]"
51 . 1 51 ILE CA 1 51 ILE C 1 52 GLY N 1 52 GLY CA 170.00 -170.00 179.70 -179.62 179.94 . . 0 "[ . 1 ]"
52 . 1 52 GLY CA 1 52 GLY C 1 53 ALA N 1 53 ALA CA 170.00 -170.00 179.94 -179.64 -179.85 . . 0 "[ . 1 ]"
53 . 2 1 MET CA 2 1 MET C 2 2 LYS N 2 2 LYS CA 170.00 -170.00 -179.95 178.55 -178.64 . . 0 "[ . 1 ]"
54 . 2 2 LYS CA 2 2 LYS C 2 3 GLY N 2 3 GLY CA 170.00 -170.00 179.99 178.26 -178.83 . . 0 "[ . 1 ]"
55 . 2 3 GLY CA 2 3 GLY C 2 4 MET N 2 4 MET CA 170.00 -170.00 179.22 176.71 -176.43 . . 0 "[ . 1 ]"
56 . 2 4 MET CA 2 4 MET C 2 5 SER N 2 5 SER CA 170.00 -170.00 177.84 173.87 -175.24 . . 0 "[ . 1 ]"
57 . 2 5 SER CA 2 5 SER C 2 6 LYS N 2 6 LYS CA 170.00 -170.00 176.56 177.98 174.45 2.87 3 0 "[ . 1 ]"
58 . 2 6 LYS CA 2 6 LYS C 2 7 MET N 2 7 MET CA 170.00 -170.00 173.81 173.26 169.01 5.32 11 1 "[ . 1+ ]"
59 . 2 7 MET CA 2 7 MET C 2 8 PRO N 2 8 PRO CA 170.00 -170.00 -179.68 174.55 -174.40 . . 0 "[ . 1 ]"
60 . 2 8 PRO CA 2 8 PRO C 2 9 GLN N 2 9 GLN CA 170.00 -170.00 -176.03 176.55 -168.81 1.19 4 0 "[ . 1 ]"
61 . 2 9 GLN CA 2 9 GLN C 2 10 PHE N 2 10 PHE CA 170.00 -170.00 -175.83 -174.15 -174.36 . . 0 "[ . 1 ]"
62 . 2 10 PHE CA 2 10 PHE C 2 11 ASN N 2 11 ASN CA 170.00 -170.00 -175.38 -175.81 -176.34 0.35 9 0 "[ . 1 ]"
63 . 2 11 ASN CA 2 11 ASN C 2 12 LEU N 2 12 LEU CA 170.00 -170.00 179.13 179.23 177.80 . . 0 "[ . 1 ]"
64 . 2 12 LEU CA 2 12 LEU C 2 13 ARG N 2 13 ARG CA 170.00 -170.00 -175.72 -174.76 -175.86 . . 0 "[ . 1 ]"
65 . 2 13 ARG CA 2 13 ARG C 2 14 TRP N 2 14 TRP CA 170.00 -170.00 -174.04 -172.95 -173.65 . . 0 "[ . 1 ]"
66 . 2 14 TRP CA 2 14 TRP C 2 15 PRO N 2 15 PRO CA 170.00 -170.00 171.45 170.95 170.57 0.06 10 0 "[ . 1 ]"
67 . 2 15 PRO CA 2 15 PRO C 2 16 ARG N 2 16 ARG CA 170.00 -170.00 -176.79 -178.66 -179.26 . . 0 "[ . 1 ]"
68 . 2 16 ARG CA 2 16 ARG C 2 17 GLU N 2 17 GLU CA 170.00 -170.00 175.21 173.14 176.56 . . 0 "[ . 1 ]"
69 . 2 17 GLU CA 2 17 GLU C 2 18 VAL N 2 18 VAL CA 170.00 -170.00 177.76 176.82 178.53 . . 0 "[ . 1 ]"
70 . 2 18 VAL CA 2 18 VAL C 2 19 LEU N 2 19 LEU CA 170.00 -170.00 177.90 173.65 -179.12 . . 0 "[ . 1 ]"
71 . 2 19 LEU CA 2 19 LEU C 2 20 ASP N 2 20 ASP CA 170.00 -170.00 178.17 177.35 176.65 . . 0 "[ . 1 ]"
72 . 2 20 ASP CA 2 20 ASP C 2 21 LEU N 2 21 LEU CA 170.00 -170.00 172.60 175.64 173.54 1.55 12 0 "[ . 1 ]"
73 . 2 21 LEU CA 2 21 LEU C 2 22 VAL N 2 22 VAL CA 170.00 -170.00 168.09 166.85 169.58 3.15 3 0 "[ . 1 ]"
74 . 2 22 VAL CA 2 22 VAL C 2 23 ARG N 2 23 ARG CA 170.00 -170.00 171.81 171.20 170.09 0.60 1 0 "[ . 1 ]"
75 . 2 23 ARG CA 2 23 ARG C 2 24 LYS N 2 24 LYS CA 170.00 -170.00 177.88 175.44 -179.41 . . 0 "[ . 1 ]"
76 . 2 24 LYS CA 2 24 LYS C 2 25 VAL N 2 25 VAL CA 170.00 -170.00 178.67 176.53 -178.44 . . 0 "[ . 1 ]"
77 . 2 25 VAL CA 2 25 VAL C 2 26 ALA N 2 26 ALA CA 170.00 -170.00 178.34 178.15 177.69 . . 0 "[ . 1 ]"
78 . 2 26 ALA CA 2 26 ALA C 2 27 GLU N 2 27 GLU CA 170.00 -170.00 175.43 174.32 174.30 . . 0 "[ . 1 ]"
79 . 2 27 GLU CA 2 27 GLU C 2 28 GLU N 2 28 GLU CA 170.00 -170.00 -179.15 -178.21 -178.31 . . 0 "[ . 1 ]"
80 . 2 28 GLU CA 2 28 GLU C 2 29 ASN N 2 29 ASN CA 170.00 -170.00 175.43 170.90 176.74 . . 0 "[ . 1 ]"
81 . 2 29 ASN CA 2 29 ASN C 2 30 GLY N 2 30 GLY CA 170.00 -170.00 -178.32 -177.56 -177.74 . . 0 "[ . 1 ]"
82 . 2 30 GLY CA 2 30 GLY C 2 31 MET N 2 31 MET CA 170.00 -170.00 -176.54 -176.40 -176.52 . . 0 "[ . 1 ]"
83 . 2 31 MET CA 2 31 MET C 2 32 SER N 2 32 SER CA 170.00 -170.00 179.38 176.82 -177.74 . . 0 "[ . 1 ]"
84 . 2 32 SER CA 2 32 SER C 2 33 VAL N 2 33 VAL CA 170.00 -170.00 -176.21 -176.50 -177.68 . . 0 "[ . 1 ]"
85 . 2 33 VAL CA 2 33 VAL C 2 34 ASN N 2 34 ASN CA 170.00 -170.00 179.11 179.34 178.68 . . 0 "[ . 1 ]"
86 . 2 34 ASN CA 2 34 ASN C 2 35 SER N 2 35 SER CA 170.00 -170.00 176.69 174.29 179.36 . . 0 "[ . 1 ]"
87 . 2 35 SER CA 2 35 SER C 2 36 TYR N 2 36 TYR CA 170.00 -170.00 -177.89 -177.65 -177.83 . . 0 "[ . 1 ]"
88 . 2 36 TYR CA 2 36 TYR C 2 37 ILE N 2 37 ILE CA 170.00 -170.00 176.39 176.36 176.06 . . 0 "[ . 1 ]"
89 . 2 37 ILE CA 2 37 ILE C 2 38 TYR N 2 38 TYR CA 170.00 -170.00 168.82 167.71 169.50 2.29 9 0 "[ . 1 ]"
90 . 2 38 TYR CA 2 38 TYR C 2 39 GLN N 2 39 GLN CA 170.00 -170.00 177.19 177.30 177.14 . . 0 "[ . 1 ]"
91 . 2 39 GLN CA 2 39 GLN C 2 40 LEU N 2 40 LEU CA 170.00 -170.00 176.79 178.23 177.16 . . 0 "[ . 1 ]"
92 . 2 40 LEU CA 2 40 LEU C 2 41 VAL N 2 41 VAL CA 170.00 -170.00 170.68 172.12 171.62 0.69 8 0 "[ . 1 ]"
93 . 2 41 VAL CA 2 41 VAL C 2 42 MET N 2 42 MET CA 170.00 -170.00 175.52 177.06 176.80 . . 0 "[ . 1 ]"
94 . 2 42 MET CA 2 42 MET C 2 43 GLU N 2 43 GLU CA 170.00 -170.00 172.42 176.02 174.03 0.59 3 0 "[ . 1 ]"
95 . 2 43 GLU CA 2 43 GLU C 2 44 SER N 2 44 SER CA 170.00 -170.00 174.47 175.00 174.35 . . 0 "[ . 1 ]"
96 . 2 44 SER CA 2 44 SER C 2 45 PHE N 2 45 PHE CA 170.00 -170.00 173.63 174.36 173.68 4.01 9 0 "[ . 1 ]"
97 . 2 45 PHE CA 2 45 PHE C 2 46 LYS N 2 46 LYS CA 170.00 -170.00 -171.36 166.45 -159.65 10.35 10 3 "[ - .* + ]"
98 . 2 46 LYS CA 2 46 LYS C 2 47 LYS N 2 47 LYS CA 170.00 -170.00 178.21 170.71 -176.30 . . 0 "[ . 1 ]"
99 . 2 47 LYS CA 2 47 LYS C 2 48 GLU N 2 48 GLU CA 170.00 -170.00 -179.55 167.65 -173.35 2.35 13 0 "[ . 1 ]"
100 . 2 48 GLU CA 2 48 GLU C 2 49 GLY N 2 49 GLY CA 170.00 -170.00 -175.00 169.60 -169.10 0.90 9 0 "[ . 1 ]"
101 . 2 49 GLY CA 2 49 GLY C 2 50 ARG N 2 50 ARG CA 170.00 -170.00 -169.95 -179.66 -162.26 7.74 9 2 "[ . +- ]"
102 . 2 50 ARG CA 2 50 ARG C 2 51 ILE N 2 51 ILE CA 170.00 -170.00 179.55 -172.61 -178.04 1.53 14 0 "[ . 1 ]"
103 . 2 51 ILE CA 2 51 ILE C 2 52 GLY N 2 52 GLY CA 170.00 -170.00 179.59 -179.96 179.59 . . 0 "[ . 1 ]"
104 . 2 52 GLY CA 2 52 GLY C 2 53 ALA N 2 53 ALA CA 170.00 -170.00 -179.87 179.15 -178.96 . . 0 "[ . 1 ]"
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