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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396403 |
1sfv   |
cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1sfv
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 62
_TA_constraint_stats_list.Viol_count 13
_TA_constraint_stats_list.Viol_total 65.58
_TA_constraint_stats_list.Viol_max 14.31
_TA_constraint_stats_list.Viol_rms 2.92
_TA_constraint_stats_list.Viol_average_all_restraints 1.06
_TA_constraint_stats_list.Viol_average_violations_only 5.04
_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 ALA C 1 2 LEU N 1 2 LEU CA 1 2 LEU C -90.00 -10.00 -93.55 -93.55 -93.55 3.55 1 0 "[ ]"
2 . 1 2 LEU C 1 3 TRP N 1 3 TRP CA 1 3 TRP C -90.00 -10.00 -52.72 -52.72 -52.72 . . 0 "[ ]"
3 . 1 3 TRP C 1 4 GLN N 1 4 GLN CA 1 4 GLN C -90.00 -10.00 -83.87 -83.87 -83.87 . . 0 "[ ]"
4 . 1 4 GLN C 1 5 PHE N 1 5 PHE CA 1 5 PHE C -90.00 -10.00 -73.57 -73.57 -73.57 . . 0 "[ ]"
5 . 1 5 PHE C 1 6 ARG N 1 6 ARG CA 1 6 ARG C -90.00 -10.00 -53.66 -53.66 -53.66 . . 0 "[ ]"
6 . 1 6 ARG C 1 7 SER N 1 7 SER CA 1 7 SER C -90.00 -10.00 -68.13 -68.13 -68.13 . . 0 "[ ]"
7 . 1 7 SER C 1 8 MET N 1 8 MET CA 1 8 MET C -90.00 -10.00 -91.24 -91.24 -91.24 1.24 1 0 "[ ]"
8 . 1 8 MET C 1 9 ILE N 1 9 ILE CA 1 9 ILE C -90.00 -10.00 -61.11 -61.11 -61.11 . . 0 "[ ]"
9 . 1 9 ILE C 1 10 LYS N 1 10 LYS CA 1 10 LYS C -90.00 -10.00 -70.01 -70.01 -70.01 . . 0 "[ ]"
10 . 1 10 LYS C 1 11 CYS N 1 11 CYS CA 1 11 CYS C -90.00 -10.00 -91.47 -91.47 -91.47 1.47 1 0 "[ ]"
11 . 1 11 CYS C 1 12 ALA N 1 12 ALA CA 1 12 ALA C -90.00 -10.00 -39.73 -39.73 -39.73 . . 0 "[ ]"
12 . 1 12 ALA C 1 13 ILE N 1 13 ILE CA 1 13 ILE C -90.00 -10.00 -99.95 -99.95 -99.95 9.95 1 1 [+]
13 . 1 19 LEU C 1 20 MET N 1 20 MET CA 1 20 MET C -90.00 -10.00 4.31 4.31 4.31 14.31 1 1 [+]
14 . 1 41 LEU C 1 42 ASP N 1 42 ASP CA 1 42 ASP C -90.00 -10.00 -67.87 -67.87 -67.87 . . 0 "[ ]"
15 . 1 42 ASP C 1 43 ARG N 1 43 ARG CA 1 43 ARG C -90.00 -10.00 -64.64 -64.64 -64.64 . . 0 "[ ]"
16 . 1 43 ARG C 1 44 CYS N 1 44 CYS CA 1 44 CYS C -90.00 -10.00 -64.07 -64.07 -64.07 . . 0 "[ ]"
17 . 1 44 CYS C 1 45 CYS N 1 45 CYS CA 1 45 CYS C -90.00 -10.00 -86.83 -86.83 -86.83 . . 0 "[ ]"
18 . 1 45 CYS C 1 46 GLU N 1 46 GLU CA 1 46 GLU C -90.00 -10.00 -58.26 -58.26 -58.26 . . 0 "[ ]"
19 . 1 46 GLU C 1 47 THR N 1 47 THR CA 1 47 THR C -90.00 -10.00 -91.63 -91.63 -91.63 1.63 1 0 "[ ]"
20 . 1 47 THR C 1 48 HIS N 1 48 HIS CA 1 48 HIS C -90.00 -10.00 -86.77 -86.77 -86.77 . . 0 "[ ]"
21 . 1 49 ASP C 1 50 ASN N 1 50 ASN CA 1 50 ASN C -90.00 -10.00 -75.52 -75.52 -75.52 . . 0 "[ ]"
22 . 1 50 ASN C 1 51 CYS N 1 51 CYS CA 1 51 CYS C -90.00 -10.00 -95.68 -95.68 -95.68 5.68 1 1 [+]
23 . 1 51 CYS C 1 52 TYR N 1 52 TYR CA 1 52 TYR C -90.00 -10.00 -92.17 -92.17 -92.17 2.17 1 0 "[ ]"
24 . 1 52 TYR C 1 53 ARG N 1 53 ARG CA 1 53 ARG C -90.00 -10.00 -45.07 -45.07 -45.07 . . 0 "[ ]"
25 . 1 53 ARG C 1 54 ASP N 1 54 ASP CA 1 54 ASP C -90.00 -10.00 -70.38 -70.38 -70.38 . . 0 "[ ]"
26 . 1 54 ASP C 1 55 ALA N 1 55 ALA CA 1 55 ALA C -90.00 -10.00 -45.34 -45.34 -45.34 . . 0 "[ ]"
27 . 1 55 ALA C 1 56 LYS N 1 56 LYS CA 1 56 LYS C -90.00 -10.00 -58.34 -58.34 -58.34 . . 0 "[ ]"
28 . 1 56 LYS C 1 57 ASN N 1 57 ASN CA 1 57 ASN C -90.00 -10.00 -81.34 -81.34 -81.34 . . 0 "[ ]"
29 . 1 71 GLU C 1 72 SER N 1 72 SER CA 1 72 SER C -170.00 -70.00 -92.08 -92.08 -92.08 . . 0 "[ ]"
30 . 1 76 SER C 1 77 CYS N 1 77 CYS CA 1 77 CYS C -170.00 -70.00 -168.68 -168.68 -168.68 . . 0 "[ ]"
31 . 1 77 CYS C 1 78 SER N 1 78 SER CA 1 78 SER C -170.00 -70.00 -103.94 -103.94 -103.94 . . 0 "[ ]"
32 . 1 80 THR C 1 81 GLU N 1 81 GLU CA 1 81 GLU C -170.00 -70.00 -99.24 -99.24 -99.24 . . 0 "[ ]"
33 . 1 81 GLU C 1 82 ILE N 1 82 ILE CA 1 82 ILE C -170.00 -70.00 -114.76 -114.76 -114.76 . . 0 "[ ]"
34 . 1 82 ILE C 1 83 THR N 1 83 THR CA 1 83 THR C -170.00 -70.00 -173.74 -173.74 -173.74 3.74 1 0 "[ ]"
35 . 1 83 THR C 1 84 CYS N 1 84 CYS CA 1 84 CYS C -170.00 -70.00 177.24 177.24 177.24 12.76 1 1 [+]
36 . 1 78 SER C 1 79 ASN N 1 79 ASN CA 1 79 ASN C -90.00 -10.00 -40.06 -40.06 -40.06 . . 0 "[ ]"
37 . 1 90 ALA C 1 91 CYS N 1 91 CYS CA 1 91 CYS C -90.00 -10.00 -16.16 -16.16 -16.16 . . 0 "[ ]"
38 . 1 91 CYS C 1 92 GLU N 1 92 GLU CA 1 92 GLU C -90.00 -10.00 -88.71 -88.71 -88.71 . . 0 "[ ]"
39 . 1 92 GLU C 1 93 ALA N 1 93 ALA CA 1 93 ALA C -90.00 -10.00 -62.34 -62.34 -62.34 . . 0 "[ ]"
40 . 1 93 ALA C 1 94 PHE N 1 94 PHE CA 1 94 PHE C -90.00 -10.00 -64.88 -64.88 -64.88 . . 0 "[ ]"
41 . 1 94 PHE C 1 95 ILE N 1 95 ILE CA 1 95 ILE C -90.00 -10.00 -66.32 -66.32 -66.32 . . 0 "[ ]"
42 . 1 95 ILE C 1 96 CYS N 1 96 CYS CA 1 96 CYS C -90.00 -10.00 -50.30 -50.30 -50.30 . . 0 "[ ]"
43 . 1 96 CYS C 1 97 ASN N 1 97 ASN CA 1 97 ASN C -90.00 -10.00 -65.03 -65.03 -65.03 . . 0 "[ ]"
44 . 1 97 ASN C 1 98 CYS N 1 98 CYS CA 1 98 CYS C -90.00 -10.00 -67.92 -67.92 -67.92 . . 0 "[ ]"
45 . 1 98 CYS C 1 99 ASP N 1 99 ASP CA 1 99 ASP C -90.00 -10.00 -57.11 -57.11 -57.11 . . 0 "[ ]"
46 . 1 99 ASP C 1 100 ARG N 1 100 ARG CA 1 100 ARG C -90.00 -10.00 -60.35 -60.35 -60.35 . . 0 "[ ]"
47 . 1 100 ARG C 1 101 ASN N 1 101 ASN CA 1 101 ASN C -90.00 -10.00 -69.18 -69.18 -69.18 . . 0 "[ ]"
48 . 1 101 ASN C 1 102 ALA N 1 102 ALA CA 1 102 ALA C -90.00 -10.00 -78.46 -78.46 -78.46 . . 0 "[ ]"
49 . 1 102 ALA C 1 103 ALA N 1 103 ALA CA 1 103 ALA C -90.00 -10.00 -62.60 -62.60 -62.60 . . 0 "[ ]"
50 . 1 103 ALA C 1 104 ILE N 1 104 ILE CA 1 104 ILE C -90.00 -10.00 -91.84 -91.84 -91.84 1.84 1 0 "[ ]"
51 . 1 104 ILE C 1 105 CYS N 1 105 CYS CA 1 105 CYS C -90.00 -10.00 -65.98 -65.98 -65.98 . . 0 "[ ]"
52 . 1 105 CYS C 1 106 PHE N 1 106 PHE CA 1 106 PHE C -90.00 -10.00 -78.35 -78.35 -78.35 . . 0 "[ ]"
53 . 1 106 PHE C 1 107 SER N 1 107 SER CA 1 107 SER C -90.00 -10.00 -68.80 -68.80 -68.80 . . 0 "[ ]"
54 . 1 107 SER C 1 108 LYS N 1 108 LYS CA 1 108 LYS C -170.00 -70.00 -138.16 -138.16 -138.16 . . 0 "[ ]"
55 . 1 110 PRO C 1 111 TYR N 1 111 TYR CA 1 111 TYR C -170.00 -70.00 -63.19 -63.19 -63.19 6.81 1 1 [+]
56 . 1 111 TYR C 1 112 ASN N 1 112 ASN CA 1 112 ASN C -170.00 -70.00 -157.15 -157.15 -157.15 . . 0 "[ ]"
57 . 1 112 ASN C 1 113 LYS N 1 113 LYS CA 1 113 LYS C -170.00 -70.00 -98.89 -98.89 -98.89 . . 0 "[ ]"
58 . 1 113 LYS C 1 114 GLU N 1 114 GLU CA 1 114 GLU C -170.00 -70.00 -152.77 -152.77 -152.77 . . 0 "[ ]"
59 . 1 114 GLU C 1 115 HIS N 1 115 HIS CA 1 115 HIS C -170.00 -70.00 -91.16 -91.16 -91.16 . . 0 "[ ]"
60 . 1 115 HIS C 1 116 LYS N 1 116 LYS CA 1 116 LYS C -170.00 -70.00 -88.57 -88.57 -88.57 . . 0 "[ ]"
61 . 1 122 LYS C 1 123 TYR N 1 123 TYR CA 1 123 TYR C -170.00 -70.00 -76.83 -76.83 -76.83 . . 0 "[ ]"
62 . 1 123 TYR C 1 124 CYS N 1 124 CYS CA 1 124 CYS C -170.00 -70.00 -170.42 -170.42 -170.42 0.42 1 0 "[ ]"
stop_
save_
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