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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409603 |
1zit   |
cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1zit
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 69
_TA_constraint_stats_list.Viol_count 156
_TA_constraint_stats_list.Viol_total 2185.67
_TA_constraint_stats_list.Viol_max 2.27
_TA_constraint_stats_list.Viol_rms 0.13
_TA_constraint_stats_list.Viol_average_all_restraints 0.02
_TA_constraint_stats_list.Viol_average_violations_only 0.37
_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 3 ARG C 1 4 VAL N 1 4 VAL CA 1 4 VAL C -170.00 -50.00 -118.17 -123.75 -124.16 . . 0 "[ . 1 . 2 . 3 . ]"
2 . 1 4 VAL C 1 5 LEU N 1 5 LEU CA 1 5 LEU C -170.00 -50.00 -110.05 -115.43 -117.03 . . 0 "[ . 1 . 2 . 3 . ]"
3 . 1 5 LEU C 1 6 VAL N 1 6 VAL CA 1 6 VAL C -170.00 -50.00 -116.39 -118.39 -119.30 . . 0 "[ . 1 . 2 . 3 . ]"
4 . 1 13 ILE C 1 14 THR N 1 14 THR CA 1 14 THR C -90.00 -30.00 -75.75 -60.34 -80.40 1.55 25 0 "[ . 1 . 2 . 3 . ]"
5 . 1 14 THR C 1 15 SER N 1 15 SER CA 1 15 SER C -90.00 -30.00 -65.86 -91.46 -35.07 1.46 27 0 "[ . 1 . 2 . 3 . ]"
6 . 1 16 SER C 1 17 LEU N 1 17 LEU CA 1 17 LEU C -90.00 -30.00 -65.39 -71.99 -76.77 0.49 17 0 "[ . 1 . 2 . 3 . ]"
7 . 1 17 LEU C 1 18 SER N 1 18 SER CA 1 18 SER C -90.00 -30.00 -48.74 -57.15 -39.79 . . 0 "[ . 1 . 2 . 3 . ]"
8 . 1 18 SER C 1 19 ALA N 1 19 ALA CA 1 19 ALA C -90.00 -30.00 -55.93 -68.06 -46.30 . . 0 "[ . 1 . 2 . 3 . ]"
9 . 1 19 ALA C 1 20 ILE N 1 20 ILE CA 1 20 ILE C -90.00 -30.00 -63.85 -60.54 -61.59 . . 0 "[ . 1 . 2 . 3 . ]"
10 . 1 20 ILE C 1 21 LEU N 1 21 LEU CA 1 21 LEU C -90.00 -30.00 -48.83 -48.74 -49.27 . . 0 "[ . 1 . 2 . 3 . ]"
11 . 1 21 LEU C 1 22 GLU N 1 22 GLU CA 1 22 GLU C -90.00 -30.00 -71.16 -65.13 -67.02 . . 0 "[ . 1 . 2 . 3 . ]"
12 . 1 22 GLU C 1 23 GLU N 1 23 GLU CA 1 23 GLU C -90.00 -30.00 -81.38 -80.76 -81.08 . . 0 "[ . 1 . 2 . 3 . ]"
13 . 1 28 PRO C 1 29 ASP N 1 29 ASP CA 1 29 ASP C -170.00 -50.00 -117.23 -111.56 -113.53 . . 0 "[ . 1 . 2 . 3 . ]"
14 . 1 30 THR C 1 31 ALA N 1 31 ALA CA 1 31 ALA C -170.00 -50.00 -119.34 -105.82 -106.71 0.61 21 0 "[ . 1 . 2 . 3 . ]"
15 . 1 31 ALA C 1 32 LYS N 1 32 LYS CA 1 32 LYS C -170.00 -50.00 -108.47 -124.84 -127.43 . . 0 "[ . 1 . 2 . 3 . ]"
16 . 1 32 LYS C 1 33 THR N 1 33 THR CA 1 33 THR C -170.00 -50.00 -153.84 -167.93 -170.12 2.27 21 0 "[ . 1 . 2 . 3 . ]"
17 . 1 34 LEU C 1 35 ARG N 1 35 ARG CA 1 35 ARG C -90.00 -30.00 -63.08 -67.27 -68.84 . . 0 "[ . 1 . 2 . 3 . ]"
18 . 1 35 ARG C 1 36 GLU N 1 36 GLU CA 1 36 GLU C -90.00 -30.00 -66.53 -67.06 -67.37 . . 0 "[ . 1 . 2 . 3 . ]"
19 . 1 36 GLU C 1 37 ALA N 1 37 ALA CA 1 37 ALA C -90.00 -30.00 -70.21 -71.72 -72.38 . . 0 "[ . 1 . 2 . 3 . ]"
20 . 1 37 ALA C 1 38 GLU N 1 38 GLU CA 1 38 GLU C -90.00 -30.00 -57.78 -77.56 -41.58 . . 0 "[ . 1 . 2 . 3 . ]"
21 . 1 38 GLU C 1 39 LYS N 1 39 LYS CA 1 39 LYS C -90.00 -30.00 -62.25 -70.83 -56.43 . . 0 "[ . 1 . 2 . 3 . ]"
22 . 1 39 LYS C 1 40 LYS N 1 40 LYS CA 1 40 LYS C -90.00 -30.00 -69.30 -78.31 -57.47 . . 0 "[ . 1 . 2 . 3 . ]"
23 . 1 43 GLU C 1 44 LEU N 1 44 LEU CA 1 44 LEU C -170.00 -50.00 -79.07 -66.19 -71.52 . . 0 "[ . 1 . 2 . 3 . ]"
24 . 1 48 VAL C 1 49 ILE N 1 49 ILE CA 1 49 ILE C -170.00 -50.00 -117.74 -139.77 -97.01 . . 0 "[ . 1 . 2 . 3 . ]"
25 . 1 49 ILE C 1 50 VAL N 1 50 VAL CA 1 50 VAL C -170.00 -50.00 -135.17 -154.06 -100.47 . . 0 "[ . 1 . 2 . 3 . ]"
26 . 1 50 VAL C 1 51 LEU N 1 51 LEU CA 1 51 LEU C -170.00 -50.00 -91.43 -91.04 -92.13 . . 0 "[ . 1 . 2 . 3 . ]"
27 . 1 53 VAL C 1 54 TRP N 1 54 TRP CA 1 54 TRP C -170.00 -50.00 -72.35 -108.12 -49.90 0.10 1 0 "[ . 1 . 2 . 3 . ]"
28 . 1 56 PRO C 1 57 ASP N 1 57 ASP CA 1 57 ASP C -170.00 -50.00 -144.07 -125.27 -134.37 0.23 10 0 "[ . 1 . 2 . 3 . ]"
29 . 1 61 VAL C 1 62 ASN N 1 62 ASN CA 1 62 ASN C -90.00 -30.00 -77.75 -67.92 -68.16 0.54 19 0 "[ . 1 . 2 . 3 . ]"
30 . 1 62 ASN C 1 63 PHE N 1 63 PHE CA 1 63 PHE C -90.00 -30.00 -74.11 -76.32 -78.76 0.09 9 0 "[ . 1 . 2 . 3 . ]"
31 . 1 63 PHE C 1 64 ILE N 1 64 ILE CA 1 64 ILE C -90.00 -30.00 -47.37 -51.38 -43.81 . . 0 "[ . 1 . 2 . 3 . ]"
32 . 1 64 ILE C 1 65 ASP N 1 65 ASP CA 1 65 ASP C -90.00 -30.00 -72.52 -79.64 -62.59 . . 0 "[ . 1 . 2 . 3 . ]"
33 . 1 65 ASP C 1 66 PHE N 1 66 PHE CA 1 66 PHE C -90.00 -30.00 -56.64 -67.85 -46.26 . . 0 "[ . 1 . 2 . 3 . ]"
34 . 1 66 PHE C 1 67 ILE N 1 67 ILE CA 1 67 ILE C -90.00 -30.00 -61.28 -58.34 -58.99 . . 0 "[ . 1 . 2 . 3 . ]"
35 . 1 67 ILE C 1 68 LYS N 1 68 LYS CA 1 68 LYS C -90.00 -30.00 -77.38 -78.61 -78.95 . . 0 "[ . 1 . 2 . 3 . ]"
36 . 1 68 LYS C 1 69 GLU N 1 69 GLU CA 1 69 GLU C -90.00 -30.00 -68.92 -68.03 -68.59 . . 0 "[ . 1 . 2 . 3 . ]"
37 . 1 69 GLU C 1 70 ASN N 1 70 ASN CA 1 70 ASN C -170.00 -50.00 -120.14 -138.00 -110.33 . . 0 "[ . 1 . 2 . 3 . ]"
38 . 1 72 PRO C 1 73 ASP N 1 73 ASP CA 1 73 ASP C -170.00 -50.00 -104.08 -113.17 -96.48 . . 0 "[ . 1 . 2 . 3 . ]"
39 . 1 74 SER C 1 75 VAL N 1 75 VAL CA 1 75 VAL C -170.00 -50.00 -140.04 -155.37 -107.90 . . 0 "[ . 1 . 2 . 3 . ]"
40 . 1 75 VAL C 1 76 VAL N 1 76 VAL CA 1 76 VAL C -170.00 -50.00 -120.06 -128.18 -137.92 . . 0 "[ . 1 . 2 . 3 . ]"
41 . 1 86 ASP C 1 87 THR N 1 87 THR CA 1 87 THR C -90.00 -30.00 -74.09 -90.84 -46.09 0.84 27 0 "[ . 1 . 2 . 3 . ]"
42 . 1 87 THR C 1 88 ALA N 1 88 ALA CA 1 88 ALA C -90.00 -30.00 -59.07 -58.55 -58.87 . . 0 "[ . 1 . 2 . 3 . ]"
43 . 1 88 ALA C 1 89 VAL N 1 89 VAL CA 1 89 VAL C -90.00 -30.00 -59.13 -58.32 -58.59 . . 0 "[ . 1 . 2 . 3 . ]"
44 . 1 90 LYS C 1 91 ALA N 1 91 ALA CA 1 91 ALA C -170.00 -50.00 -123.94 -138.71 -154.53 0.36 4 0 "[ . 1 . 2 . 3 . ]"
45 . 1 91 ALA C 1 92 ILE N 1 92 ILE CA 1 92 ILE C -90.00 -30.00 -75.25 -67.89 -68.71 0.10 29 0 "[ . 1 . 2 . 3 . ]"
46 . 1 95 GLY C 1 96 ALA N 1 96 ALA CA 1 96 ALA C -90.00 -30.00 -78.26 -68.91 -74.50 0.41 22 0 "[ . 1 . 2 . 3 . ]"
47 . 1 99 PHE C 1 100 LEU N 1 100 LEU CA 1 100 LEU C -170.00 -50.00 -72.38 -70.47 -71.42 0.23 25 0 "[ . 1 . 2 . 3 . ]"
48 . 1 100 LEU C 1 101 GLU N 1 101 GLU CA 1 101 GLU C -170.00 -50.00 -80.97 -70.75 -78.05 0.11 13 0 "[ . 1 . 2 . 3 . ]"
49 . 1 106 VAL C 1 107 GLU N 1 107 GLU CA 1 107 GLU C -90.00 -30.00 -52.23 -52.11 -59.65 . . 0 "[ . 1 . 2 . 3 . ]"
50 . 1 108 ARG C 1 109 PHE N 1 109 PHE CA 1 109 PHE C -90.00 -30.00 -59.10 -56.17 -56.39 . . 0 "[ . 1 . 2 . 3 . ]"
51 . 1 109 PHE C 1 110 LEU N 1 110 LEU CA 1 110 LEU C -90.00 -30.00 -56.42 -52.84 -54.65 . . 0 "[ . 1 . 2 . 3 . ]"
52 . 1 110 LEU C 1 111 LEU N 1 111 LEU CA 1 111 LEU C -90.00 -30.00 -58.19 -58.48 -59.21 . . 0 "[ . 1 . 2 . 3 . ]"
53 . 1 111 LEU C 1 112 THR N 1 112 THR CA 1 112 THR C -90.00 -30.00 -56.64 -57.71 -59.61 . . 0 "[ . 1 . 2 . 3 . ]"
54 . 1 112 THR C 1 113 ILE N 1 113 ILE CA 1 113 ILE C -90.00 -30.00 -49.16 -78.18 -29.90 0.10 34 0 "[ . 1 . 2 . 3 . ]"
55 . 1 113 ILE C 1 114 LYS N 1 114 LYS CA 1 114 LYS C -90.00 -30.00 -50.33 -58.80 -46.36 . . 0 "[ . 1 . 2 . 3 . ]"
56 . 1 114 LYS C 1 115 HIS N 1 115 HIS CA 1 115 HIS C -90.00 -30.00 -65.03 -90.49 -48.18 0.49 3 0 "[ . 1 . 2 . 3 . ]"
57 . 1 115 HIS C 1 116 ALA N 1 116 ALA CA 1 116 ALA C -90.00 -30.00 -69.29 -89.98 -54.52 . . 0 "[ . 1 . 2 . 3 . ]"
58 . 1 119 GLU C 1 120 TYR N 1 120 TYR CA 1 120 TYR C -170.00 -50.00 -137.11 -168.26 -100.29 . . 0 "[ . 1 . 2 . 3 . ]"
59 . 1 113 ILE N 1 113 ILE CA 1 113 ILE CB 1 113 ILE CG1 -90.00 -30.00 -82.10 -84.06 -85.16 0.72 6 0 "[ . 1 . 2 . 3 . ]"
60 . 1 79 ILE N 1 79 ILE CA 1 79 ILE CB 1 79 ILE CG1 -90.00 -30.00 -35.19 -32.33 -34.83 1.66 15 0 "[ . 1 . 2 . 3 . ]"
61 . 1 49 ILE N 1 49 ILE CA 1 49 ILE CB 1 49 ILE CG1 -90.00 -30.00 -41.65 -42.10 -42.75 0.66 11 0 "[ . 1 . 2 . 3 . ]"
62 . 1 13 ILE N 1 13 ILE CA 1 13 ILE CB 1 13 ILE CG1 -90.00 -30.00 -51.89 -77.16 -38.06 . . 0 "[ . 1 . 2 . 3 . ]"
63 . 1 67 ILE N 1 67 ILE CA 1 67 ILE CB 1 67 ILE CG1 -90.00 -30.00 -64.29 -85.75 -36.35 . . 0 "[ . 1 . 2 . 3 . ]"
64 . 1 14 THR N 1 14 THR CA 1 14 THR CB 1 14 THR OG1 30.00 90.00 62.49 57.84 56.64 . . 0 "[ . 1 . 2 . 3 . ]"
65 . 1 87 THR N 1 87 THR CA 1 87 THR CB 1 87 THR OG1 150.00 -150.00 -153.45 -164.89 -149.55 0.45 22 0 "[ . 1 . 2 . 3 . ]"
66 . 1 6 VAL N 1 6 VAL CA 1 6 VAL CB 1 6 VAL CG1 150.00 -150.00 -170.86 -176.31 -163.59 . . 0 "[ . 1 . 2 . 3 . ]"
67 . 1 48 VAL N 1 48 VAL CA 1 48 VAL CB 1 48 VAL CG1 150.00 -150.00 -165.75 -167.68 -169.51 . . 0 "[ . 1 . 2 . 3 . ]"
68 . 1 61 VAL N 1 61 VAL CA 1 61 VAL CB 1 61 VAL CG1 150.00 -150.00 -175.52 174.51 -166.39 . . 0 "[ . 1 . 2 . 3 . ]"
69 . 1 76 VAL N 1 76 VAL CA 1 76 VAL CB 1 76 VAL CG1 150.00 -150.00 -160.91 178.34 -149.40 0.60 20 0 "[ . 1 . 2 . 3 . ]"
stop_
save_
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