NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
644311 |
6qbk   |
34345 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_6qbk
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 56
_TA_constraint_stats_list.Viol_count 198
_TA_constraint_stats_list.Viol_total 133385.27
_TA_constraint_stats_list.Viol_max 151.87
_TA_constraint_stats_list.Viol_rms 46.98
_TA_constraint_stats_list.Viol_average_all_restraints 23.82
_TA_constraint_stats_list.Viol_average_violations_only 67.37
_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 2 TYR C 1 3 GLN N 1 3 GLN CA 1 3 GLN C -150.00 -79.94 -147.89 -129.55 -142.24 13.33 10 3 "[ .* - +]"
2 . 1 3 GLN N 1 3 GLN CA 1 3 GLN C 1 4 ARG N 100.00 152.88 85.26 172.22 94.73 31.72 7 10 [****-*+***]
3 . 1 3 GLN C 1 4 ARG N 1 4 ARG CA 1 4 ARG C -160.00 -76.80 56.42 -52.85 70.77 136.20 4 10 [*-*+******]
4 . 1 4 ARG N 1 4 ARG CA 1 4 ARG C 1 5 ILE N 100.00 155.66 164.35 146.49 -174.83 29.51 3 5 "[*-+*. *1]"
5 . 1 4 ARG C 1 5 ILE N 1 5 ILE CA 1 5 ILE C -150.00 -86.78 -101.06 -107.23 -122.38 . . 0 "[ . 1]"
6 . 1 5 ILE N 1 5 ILE CA 1 5 ILE C 1 6 ARG N 100.00 166.94 110.86 123.71 123.59 5.17 7 1 "[ . + 1]"
7 . 1 5 ILE C 1 6 ARG N 1 6 ARG CA 1 6 ARG C -160.00 -63.64 -97.31 -116.55 -128.55 . . 0 "[ . 1]"
8 . 1 6 ARG N 1 6 ARG CA 1 6 ARG C 1 7 SER N 100.00 155.42 -80.13 -94.82 -68.94 135.64 4 10 [***+*****-]
9 . 1 6 ARG C 1 7 SER N 1 7 SER CA 1 7 SER C -160.00 -89.18 -87.25 -113.79 -62.78 26.40 1 4 "[+*- . *]"
10 . 1 7 SER N 1 7 SER CA 1 7 SER C 1 8 ASP N 100.00 172.06 -53.41 -30.59 -31.59 143.78 3 10 [**+***-***]
11 . 1 7 SER C 1 8 ASP N 1 8 ASP CA 1 8 ASP C -160.00 2.38 -125.52 -152.72 -158.87 . . 0 "[ . 1]"
12 . 1 8 ASP N 1 8 ASP CA 1 8 ASP C 1 9 HIS N 100.00 168.28 -179.05 -170.79 -179.56 26.79 5 9 "[**-*+*** *]"
13 . 1 9 HIS C 1 10 ASP N 1 10 ASP CA 1 10 ASP C -180.00 -1.84 -103.82 -133.82 -85.38 . . 0 "[ . 1]"
14 . 1 10 ASP N 1 10 ASP CA 1 10 ASP C 1 11 SER N 100.00 -177.92 -8.32 13.28 1.14 125.09 10 10 [*******-*+]
15 . 1 10 ASP C 1 11 SER N 1 11 SER CA 1 11 SER C -170.00 -106.90 -80.51 -79.70 -81.97 33.10 10 10 [*******-*+]
16 . 1 11 SER N 1 11 SER CA 1 11 SER C 1 12 HIS N 110.00 -162.26 98.36 85.80 106.40 24.20 5 9 "[ ***+*-***]"
17 . 1 11 SER C 1 12 HIS N 1 12 HIS CA 1 12 HIS C -140.00 -9.26 -146.77 -147.35 -148.83 13.24 1 7 "[+* *.-* **]"
18 . 1 12 HIS N 1 12 HIS CA 1 12 HIS C 1 13 SER N 100.00 171.04 174.84 173.40 173.28 9.88 8 3 "[ - * + 1]"
19 . 1 13 SER C 1 14 CYS N 1 14 CYS CA 1 14 CYS C -170.00 -92.76 -140.68 -139.76 -142.69 . . 0 "[ . 1]"
20 . 1 14 CYS N 1 14 CYS CA 1 14 CYS C 1 15 ALA N 130.00 -179.12 172.86 172.68 172.59 . . 0 "[ . 1]"
21 . 1 17 ASN C 1 18 ARG N 1 18 ARG CA 1 18 ARG C -120.00 -52.52 -74.78 -79.21 -66.20 . . 0 "[ . 1]"
22 . 1 18 ARG N 1 18 ARG CA 1 18 ARG C 1 19 GLY N -40.00 29.90 19.54 18.87 14.81 1.57 3 0 "[ . 1]"
23 . 1 18 ARG C 1 19 GLY N 1 19 GLY CA 1 19 GLY C -180.00 26.54 -161.95 -170.24 -149.36 . . 0 "[ . 1]"
24 . 1 19 GLY N 1 19 GLY CA 1 19 GLY C 1 20 TRP N 100.00 -157.58 142.39 143.77 142.97 . . 0 "[ . 1]"
25 . 1 19 GLY C 1 20 TRP N 1 20 TRP CA 1 20 TRP C -180.00 -33.82 -133.27 -133.21 -135.77 . . 0 "[ . 1]"
26 . 1 20 TRP N 1 20 TRP CA 1 20 TRP C 1 21 CYS N 90.00 179.20 136.16 139.12 135.55 . . 0 "[ . 1]"
27 . 1 20 TRP C 1 21 CYS N 1 21 CYS CA 1 21 CYS C -150.00 -62.50 -77.71 -81.79 -73.85 . . 0 "[ . 1]"
28 . 1 21 CYS N 1 21 CYS CA 1 21 CYS C 1 22 ARG N 100.00 -174.96 101.13 90.90 112.08 9.10 5 3 "[ + -*1]"
29 . 1 21 CYS C 1 22 ARG N 1 22 ARG CA 1 22 ARG C -170.00 -96.14 -123.02 -119.92 -125.03 . . 0 "[ . 1]"
30 . 1 22 ARG N 1 22 ARG CA 1 22 ARG C 1 23 PRO N 100.00 -165.74 156.17 156.77 156.75 . . 0 "[ . 1]"
31 . 1 22 ARG C 1 23 PRO N 1 23 PRO CA 1 23 PRO C -110.00 -35.90 -76.40 -80.10 -68.90 . . 0 "[ . 1]"
32 . 1 23 PRO N 1 23 PRO CA 1 23 PRO C 1 24 THR N 120.00 -171.30 -19.99 -51.87 -12.00 139.97 3 10 [**+****-**]
33 . 1 23 PRO C 1 24 THR N 1 24 THR CA 1 24 THR C -180.00 -90.72 -151.89 -157.12 -159.05 . . 0 "[ . 1]"
34 . 1 24 THR N 1 24 THR CA 1 24 THR C 1 25 CYS N 100.00 -157.72 133.22 118.33 140.59 . . 0 "[ . 1]"
35 . 1 24 THR C 1 25 CYS N 1 25 CYS CA 1 25 CYS C -130.00 -28.58 -84.26 -88.16 -91.88 . . 0 "[ . 1]"
36 . 1 25 CYS N 1 25 CYS CA 1 25 CYS C 1 26 PHE N -50.00 23.36 140.41 129.75 148.22 124.86 8 10 [******-+**]
37 . 1 25 CYS C 1 26 PHE N 1 26 PHE CA 1 26 PHE C -120.00 -48.42 -80.53 -90.75 -72.96 . . 0 "[ . 1]"
38 . 1 26 PHE N 1 26 PHE CA 1 26 PHE C 1 27 SER N -50.00 19.92 172.33 174.80 173.44 142.56 6 10 [**-**+****]
39 . 1 27 SER C 1 28 HIS N 1 28 HIS CA 1 28 HIS C -180.00 -40.64 -142.14 -164.15 -82.32 . . 0 "[ . 1]"
40 . 1 28 HIS N 1 28 HIS CA 1 28 HIS C 1 29 GLU N 90.00 163.64 20.58 19.99 15.54 77.95 1 10 [+*-*******]
41 . 1 28 HIS C 1 29 GLU N 1 29 GLU CA 1 29 GLU C -160.00 -80.32 -138.69 -147.03 -127.06 . . 0 "[ . 1]"
42 . 1 29 GLU N 1 29 GLU CA 1 29 GLU C 1 30 TYR N 100.00 179.34 176.43 167.00 -177.82 2.84 1 0 "[ . 1]"
43 . 1 29 GLU C 1 30 TYR N 1 30 TYR CA 1 30 TYR C -160.00 -75.12 -148.70 -150.03 -151.30 . . 0 "[ . 1]"
44 . 1 30 TYR N 1 30 TYR CA 1 30 TYR C 1 31 THR N 100.00 176.76 157.87 149.62 162.62 . . 0 "[ . 1]"
45 . 1 30 TYR C 1 31 THR N 1 31 THR CA 1 31 THR C -140.00 -66.90 -85.78 -84.79 -86.14 . . 0 "[ . 1]"
46 . 1 31 THR N 1 31 THR CA 1 31 THR C 1 32 ASP N 90.00 158.84 108.49 99.72 113.06 . . 0 "[ . 1]"
47 . 1 31 THR C 1 32 ASP N 1 32 ASP CA 1 32 ASP C -150.00 -83.18 -87.69 -92.16 -92.91 4.03 7 0 "[ . 1]"
48 . 1 32 ASP N 1 32 ASP CA 1 32 ASP C 1 33 TRP N 100.00 166.50 122.09 119.35 116.28 . . 0 "[ . 1]"
49 . 1 35 ASN C 1 36 ASN N 1 36 ASN CA 1 36 ASN C -100.00 -12.10 -62.01 -73.98 -56.48 . . 0 "[ . 1]"
50 . 1 36 ASN N 1 36 ASN CA 1 36 ASN C 1 37 ASP N 110.00 162.34 -36.15 -36.52 -40.27 151.87 4 10 [***+-*****]
51 . 1 36 ASN C 1 37 ASP N 1 37 ASP CA 1 37 ASP C -120.00 -34.88 -63.41 -68.31 -57.99 . . 0 "[ . 1]"
52 . 1 37 ASP N 1 37 ASP CA 1 37 ASP C 1 38 VAL N -50.00 10.88 -42.77 -46.23 -38.55 . . 0 "[ . 1]"
53 . 1 42 TYR C 1 43 ARG N 1 43 ARG CA 1 43 ARG C -110.00 -25.12 -121.41 -118.27 -123.11 22.75 8 10 [*-*****+**]
54 . 1 43 ARG N 1 43 ARG CA 1 43 ARG C 1 44 CYS N -70.00 17.80 144.39 142.16 145.81 128.01 5 10 [****+**-**]
55 . 1 45 CYS C 1 46 ARG N 1 46 ARG CA 1 46 ARG C -180.00 3.60 -76.16 -79.58 -80.93 . . 0 "[ . 1]"
56 . 1 46 ARG N 1 46 ARG CA 1 46 ARG C 1 47 PRO N 50.00 -117.94 134.57 132.98 132.23 . . 0 "[ . 1]"
stop_
save_
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