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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412091 |
2b0f   |
cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2b0f
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 22
_TA_constraint_stats_list.Viol_count 20
_TA_constraint_stats_list.Viol_total 959.23
_TA_constraint_stats_list.Viol_max 3.63
_TA_constraint_stats_list.Viol_rms 0.55
_TA_constraint_stats_list.Viol_average_all_restraints 0.11
_TA_constraint_stats_list.Viol_average_violations_only 2.40
_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 GLY CA 1 1 GLY C 1 2 PRO N 1 2 PRO CA 175.00 -175.00 -178.64 179.83 -176.07 . . 0 "[ . 1 . 2]"
2 . 1 2 PRO CA 1 2 PRO C 1 3 ASN N 1 3 ASN CA 175.00 -175.00 -179.22 -178.89 -179.40 . . 0 "[ . 1 . 2]"
3 . 1 3 ASN CA 1 3 ASN C 1 4 THR N 1 4 THR CA 175.00 -175.00 -179.96 -179.29 -179.71 . . 0 "[ . 1 . 2]"
4 . 1 4 THR CA 1 4 THR C 1 5 GLU N 1 5 GLU CA 175.00 -175.00 179.84 -179.90 179.53 . . 0 "[ . 1 . 2]"
5 . 1 5 GLU CA 1 5 GLU C 1 6 PHE N 1 6 PHE CA 175.00 -175.00 178.69 176.30 -178.49 . . 0 "[ . 1 . 2]"
6 . 1 6 PHE CA 1 6 PHE C 1 7 ALA N 1 7 ALA CA 175.00 -175.00 -179.96 177.74 -178.26 . . 0 "[ . 1 . 2]"
7 . 1 7 ALA CA 1 7 ALA C 1 8 LEU N 1 8 LEU CA 175.00 -175.00 -179.59 179.05 -177.94 . . 0 "[ . 1 . 2]"
8 . 1 8 LEU CA 1 8 LEU C 1 9 SER N 1 9 SER CA 175.00 -175.00 179.24 179.35 179.21 . . 0 "[ . 1 . 2]"
9 . 1 10 LEU CA 1 10 LEU C 1 11 LEU N 1 11 LEU CA 175.00 -175.00 -179.73 -179.41 -179.68 . . 0 "[ . 1 . 2]"
10 . 1 11 LEU CA 1 11 LEU C 1 12 ARG N 1 12 ARG CA 175.00 -175.00 -178.06 179.15 -175.83 . . 0 "[ . 1 . 2]"
11 . 1 12 ARG CA 1 12 ARG C 1 13 LYS N 1 13 LYS CA 175.00 -175.00 -177.66 -177.51 -177.85 . . 0 "[ . 1 . 2]"
12 . 2 2 LEU CA 2 2 LEU C 2 3 GLU N 2 3 GLU CA 175.00 -175.00 172.91 173.20 172.86 3.63 10 0 "[ . 1 . 2]"
13 . 2 3 GLU CA 2 3 GLU C 2 4 ALA N 2 4 ALA CA 175.00 -175.00 179.81 179.99 179.82 . . 0 "[ . 1 . 2]"
14 . 2 4 ALA CA 2 4 ALA C 2 5 LEU N 2 5 LEU CA 175.00 -175.00 -176.57 -177.36 -174.73 0.27 12 0 "[ . 1 . 2]"
15 . 2 5 LEU CA 2 5 LEU C 2 6 PHE N 2 6 PHE CA 175.00 -175.00 175.75 174.99 176.65 0.01 5 0 "[ . 1 . 2]"
16 . 2 6 PHE CA 2 6 PHE C 2 7 GLN N 2 7 GLN CA 175.00 -175.00 179.28 176.60 -176.37 . . 0 "[ . 1 . 2]"
17 . 1 168 GLY CA 1 168 GLY C 1 169 PHE N 1 169 PHE CA 175.00 -175.00 -178.99 179.90 -177.79 . . 0 "[ . 1 . 2]"
18 . 1 169 PHE CA 1 169 PHE C 1 170 SER N 1 170 SER CA 175.00 -175.00 -179.50 177.69 -176.82 . . 0 "[ . 1 . 2]"
19 . 1 170 SER CA 1 170 SER C 1 171 ALA N 1 171 ALA CA 175.00 -175.00 178.37 177.76 177.51 . . 0 "[ . 1 . 2]"
20 . 1 171 ALA CA 1 171 ALA C 1 172 GLN N 1 172 GLN CA 175.00 -175.00 -177.75 -179.41 -175.41 . . 0 "[ . 1 . 2]"
21 . 1 172 GLN CA 1 172 GLN C 1 173 LEU N 1 173 LEU CA 175.00 -175.00 177.47 -179.97 179.63 2.07 14 0 "[ . 1 . 2]"
22 . 1 173 LEU CA 1 173 LEU C 1 174 LYS N 1 174 LYS CA 175.00 -175.00 -179.41 178.79 -176.37 . . 0 "[ . 1 . 2]"
stop_
save_
save_distance_constraint_statistics_2
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 31
_TA_constraint_stats_list.Viol_count 91
_TA_constraint_stats_list.Viol_total 13852.52
_TA_constraint_stats_list.Viol_max 22.64
_TA_constraint_stats_list.Viol_rms 3.34
_TA_constraint_stats_list.Viol_average_all_restraints 1.12
_TA_constraint_stats_list.Viol_average_violations_only 7.61
_TA_constraint_stats_list.Cutoff_violation_report 5.00
_TA_constraint_stats_list.Details .
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 2 PRO C 1 3 ASN N 1 3 ASN CA 1 3 ASN C -120.00 -40.00 -65.84 -52.40 -57.01 . . 0 "[ . 1 . 2]"
2 . 1 3 ASN N 1 3 ASN CA 1 3 ASN C 1 4 THR N -80.00 0.00 -48.02 -47.87 -48.28 . . 0 "[ . 1 . 2]"
3 . 1 3 ASN C 1 4 THR N 1 4 THR CA 1 4 THR C -100.00 -20.00 -62.58 -61.20 -62.71 . . 0 "[ . 1 . 2]"
4 . 1 4 THR N 1 4 THR CA 1 4 THR C 1 5 GLU N -80.00 0.00 -42.84 -57.32 -27.59 . . 0 "[ . 1 . 2]"
5 . 1 4 THR C 1 5 GLU N 1 5 GLU CA 1 5 GLU C -103.00 -23.00 -65.56 -78.12 -55.01 . . 0 "[ . 1 . 2]"
6 . 1 5 GLU N 1 5 GLU CA 1 5 GLU C 1 6 PHE N -80.00 0.00 -39.93 -34.31 -42.65 . . 0 "[ . 1 . 2]"
7 . 1 5 GLU C 1 6 PHE N 1 6 PHE CA 1 6 PHE C -100.00 -20.00 -63.77 -73.80 -57.87 . . 0 "[ . 1 . 2]"
8 . 1 6 PHE N 1 6 PHE CA 1 6 PHE C 1 7 ALA N -80.00 0.00 -47.63 -58.52 -42.69 . . 0 "[ . 1 . 2]"
9 . 1 6 PHE C 1 7 ALA N 1 7 ALA CA 1 7 ALA C -100.00 -20.00 -60.70 -67.27 -55.79 . . 0 "[ . 1 . 2]"
10 . 1 7 ALA N 1 7 ALA CA 1 7 ALA C 1 8 LEU N -80.00 0.00 -45.15 -46.71 -47.51 . . 0 "[ . 1 . 2]"
11 . 1 7 ALA C 1 8 LEU N 1 8 LEU CA 1 8 LEU C -100.00 -20.00 -63.17 -64.68 -67.36 . . 0 "[ . 1 . 2]"
12 . 1 8 LEU N 1 8 LEU CA 1 8 LEU C 1 9 SER N -80.00 0.00 -41.59 -50.28 -23.68 . . 0 "[ . 1 . 2]"
13 . 1 8 LEU C 1 9 SER N 1 9 SER CA 1 9 SER C -100.00 -20.00 -70.14 -79.82 -63.95 . . 0 "[ . 1 . 2]"
14 . 1 9 SER N 1 9 SER CA 1 9 SER C 1 10 LEU N -80.00 0.00 -41.23 -43.71 -44.84 . . 0 "[ . 1 . 2]"
15 . 1 9 SER C 1 10 LEU N 1 10 LEU CA 1 10 LEU C -100.00 -20.00 -62.36 -70.26 -55.21 . . 0 "[ . 1 . 2]"
16 . 1 10 LEU N 1 10 LEU CA 1 10 LEU C 1 11 LEU N -80.00 0.00 -42.28 -43.43 -44.51 . . 0 "[ . 1 . 2]"
17 . 1 12 ARG C 1 13 LYS N 1 13 LYS CA 1 13 LYS C -119.00 -39.00 -96.92 -119.74 -81.53 0.74 16 0 "[ . 1 . 2]"
18 . 2 1 ACE C 2 2 LEU N 2 2 LEU CA 2 2 LEU C -130.00 -50.00 -130.05 -144.18 -108.79 14.18 6 10 "[ * *+ * 1* ***- *]"
19 . 2 2 LEU N 2 2 LEU CA 2 2 LEU C 2 3 GLU N 80.00 160.00 141.37 106.96 164.43 4.43 5 0 "[ . 1 . 2]"
20 . 2 4 ALA C 2 5 LEU N 2 5 LEU CA 2 5 LEU C -142.00 -62.00 -98.61 -99.89 -102.14 . . 0 "[ . 1 . 2]"
21 . 2 5 LEU N 2 5 LEU CA 2 5 LEU C 2 6 PHE N 60.00 140.00 149.70 134.45 158.68 18.68 20 16 "[***** ****- **.** *+]"
22 . 2 5 LEU C 2 6 PHE N 2 6 PHE CA 2 6 PHE C -141.00 -61.00 -58.98 -58.27 -59.15 10.96 12 1 "[ . 1 + . 2]"
23 . 2 6 PHE N 2 6 PHE CA 2 6 PHE C 2 7 GLN N 80.00 160.00 138.82 125.39 147.45 . . 0 "[ . 1 . 2]"
24 . 1 169 PHE C 1 170 SER N 1 170 SER CA 1 170 SER C -170.00 -50.00 -118.28 -113.59 -116.07 . . 0 "[ . 1 . 2]"
25 . 1 170 SER N 1 170 SER CA 1 170 SER C 1 171 ALA N 30.00 150.00 157.03 141.95 172.64 22.64 9 12 "[*** .** +* * .- ***]"
26 . 1 170 SER C 1 171 ALA N 1 171 ALA CA 1 171 ALA C -140.00 -20.00 -96.92 -92.05 -93.44 . . 0 "[ . 1 . 2]"
27 . 1 171 ALA N 1 171 ALA CA 1 171 ALA C 1 172 GLN N 105.00 -135.00 133.60 123.80 143.20 . . 0 "[ . 1 . 2]"
28 . 1 171 ALA C 1 172 GLN N 1 172 GLN CA 1 172 GLN C 160.00 -80.00 -74.83 -74.93 -76.92 16.98 11 12 "[ * * ** 1+***-* **]"
29 . 1 172 GLN N 1 172 GLN CA 1 172 GLN C 1 173 LEU N 75.00 -165.00 115.20 104.49 133.98 . . 0 "[ . 1 . 2]"
30 . 1 172 GLN C 1 173 LEU N 1 173 LEU CA 1 173 LEU C -110.00 10.00 -88.47 -97.78 -80.16 . . 0 "[ . 1 . 2]"
31 . 1 173 LEU N 1 173 LEU CA 1 173 LEU C 1 174 LYS N 90.00 -150.00 87.91 88.92 87.19 18.25 6 5 "[ .+ 1 -** *]"
stop_
save_
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