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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372019 |
1crp   |
cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1crp
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 140
_TA_constraint_stats_list.Viol_total 4169.19
_TA_constraint_stats_list.Viol_max 8.23
_TA_constraint_stats_list.Viol_rms 0.66
_TA_constraint_stats_list.Viol_average_all_restraints 0.15
_TA_constraint_stats_list.Viol_average_violations_only 1.49
_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 28 PHE C 1 29 VAL N 1 29 VAL CA 1 29 VAL C -170.00 -70.00 -97.26 -118.62 -69.37 0.63 4 0 "[ . 1 . 2]"
2 . 1 36 ILE C 1 37 GLU N 1 37 GLU CA 1 37 GLU C -170.00 -70.00 -127.89 -170.08 -69.35 0.65 14 0 "[ . 1 . 2]"
3 . 1 38 ASP C 1 39 SER N 1 39 SER CA 1 39 SER C -170.00 -70.00 -130.15 -108.90 -120.13 2.63 13 0 "[ . 1 . 2]"
4 . 1 50 THR C 1 51 CYS N 1 51 CYS CA 1 51 CYS C -170.00 -70.00 -147.87 -134.37 -146.65 0.26 20 0 "[ . 1 . 2]"
5 . 1 73 ARG C 1 74 THR N 1 74 THR CA 1 74 THR C -170.00 -70.00 -91.56 -135.37 -72.76 . . 0 "[ . 1 . 2]"
6 . 1 75 GLY C 1 76 GLU N 1 76 GLU CA 1 76 GLU C -170.00 -70.00 -139.69 -145.09 -125.56 . . 0 "[ . 1 . 2]"
7 . 1 107 ASP C 1 108 ASP N 1 108 ASP CA 1 108 ASP C -170.00 -70.00 -154.85 -170.04 -136.31 0.04 7 0 "[ . 1 . 2]"
8 . 1 108 ASP C 1 109 VAL N 1 109 VAL CA 1 109 VAL C -170.00 -70.00 -96.64 -100.90 -103.94 . . 0 "[ . 1 . 2]"
9 . 1 113 LEU C 1 114 VAL N 1 114 VAL CA 1 114 VAL C -170.00 -70.00 -105.99 -95.85 -96.71 . . 0 "[ . 1 . 2]"
10 . 1 123 ARG C 1 124 THR N 1 124 THR CA 1 124 THR C -170.00 -70.00 -74.36 -94.05 -69.38 0.62 19 0 "[ . 1 . 2]"
11 . 1 124 THR C 1 125 VAL N 1 125 VAL CA 1 125 VAL C -170.00 -70.00 -98.08 -94.06 -96.87 . . 0 "[ . 1 . 2]"
12 . 1 138 GLY C 1 139 ILE N 1 139 ILE CA 1 139 ILE C -170.00 -70.00 -127.22 -125.83 -129.96 . . 0 "[ . 1 . 2]"
13 . 1 141 TYR C 1 142 ILE N 1 142 ILE CA 1 142 ILE C -170.00 -70.00 -137.92 -126.80 -132.24 . . 0 "[ . 1 . 2]"
14 . 1 143 GLU C 1 144 THR N 1 144 THR CA 1 144 THR C -170.00 -70.00 -141.46 -167.72 -87.30 . . 0 "[ . 1 . 2]"
15 . 1 2 THR N 1 2 THR CA 1 2 THR CB 1 2 THR OG1 -90.00 -30.00 -29.35 -28.91 -29.13 1.26 2 0 "[ . 1 . 2]"
16 . 1 4 TYR N 1 4 TYR CA 1 4 TYR CB 1 4 TYR CG -90.00 -30.00 -60.54 -77.11 -50.18 . . 0 "[ . 1 . 2]"
17 . 1 6 LEU N 1 6 LEU CA 1 6 LEU CB 1 6 LEU CG -90.00 -30.00 -55.51 -48.68 -51.60 . . 0 "[ . 1 . 2]"
18 . 1 7 VAL N 1 7 VAL CA 1 7 VAL CB 1 7 VAL CG1 150.00 -150.00 -165.54 -163.93 -164.27 3.08 14 0 "[ . 1 . 2]"
19 . 1 8 VAL N 1 8 VAL CA 1 8 VAL CB 1 8 VAL CG1 150.00 -150.00 176.89 178.54 177.10 . . 0 "[ . 1 . 2]"
20 . 1 20 THR N 1 20 THR CA 1 20 THR CB 1 20 THR OG1 -90.00 -30.00 -59.62 -63.86 -57.18 . . 0 "[ . 1 . 2]"
21 . 1 21 ILE N 1 21 ILE CA 1 21 ILE CB 1 21 ILE CG1 -90.00 -30.00 -50.05 -48.62 -49.45 . . 0 "[ . 1 . 2]"
22 . 1 23 LEU N 1 23 LEU CA 1 23 LEU CB 1 23 LEU CG 150.00 -150.00 -167.45 -178.72 -149.82 0.18 1 0 "[ . 1 . 2]"
23 . 1 24 ILE N 1 24 ILE CA 1 24 ILE CB 1 24 ILE CG1 -90.00 -30.00 -54.22 -63.31 -25.90 4.10 19 0 "[ . 1 . 2]"
24 . 1 25 GLN N 1 25 GLN CA 1 25 GLN CB 1 25 GLN CG -90.00 -30.00 -64.65 -84.94 -43.51 . . 0 "[ . 1 . 2]"
25 . 1 28 PHE N 1 28 PHE CA 1 28 PHE CB 1 28 PHE CG 150.00 -150.00 -173.60 -171.99 -172.71 . . 0 "[ . 1 . 2]"
26 . 1 35 THR N 1 35 THR CA 1 35 THR CB 1 35 THR OG1 30.00 90.00 66.33 88.74 79.75 0.75 2 0 "[ . 1 . 2]"
27 . 1 36 ILE N 1 36 ILE CA 1 36 ILE CB 1 36 ILE CG1 -90.00 -30.00 -56.40 -50.06 -52.42 . . 0 "[ . 1 . 2]"
28 . 1 39 SER N 1 39 SER CA 1 39 SER CB 1 39 SER OG 30.00 90.00 57.03 30.77 77.05 . . 0 "[ . 1 . 2]"
29 . 1 40 TYR N 1 40 TYR CA 1 40 TYR CB 1 40 TYR CG -90.00 -30.00 -58.94 -73.86 -51.47 . . 0 "[ . 1 . 2]"
30 . 1 45 VAL N 1 45 VAL CA 1 45 VAL CB 1 45 VAL CG1 150.00 -150.00 -175.56 175.68 -173.44 . . 0 "[ . 1 . 2]"
31 . 1 46 ILE N 1 46 ILE CA 1 46 ILE CB 1 46 ILE CG1 -90.00 -30.00 -55.47 -63.96 -49.08 . . 0 "[ . 1 . 2]"
32 . 1 47 ASP N 1 47 ASP CA 1 47 ASP CB 1 47 ASP CG -90.00 -30.00 -73.33 -90.36 -49.65 0.36 16 0 "[ . 1 . 2]"
33 . 1 50 THR N 1 50 THR CA 1 50 THR CB 1 50 THR OG1 -90.00 -30.00 -49.71 -53.12 -54.15 . . 0 "[ . 1 . 2]"
34 . 1 51 CYS N 1 51 CYS CA 1 51 CYS CB 1 51 CYS SG 30.00 90.00 54.26 53.55 53.30 . . 0 "[ . 1 . 2]"
35 . 1 53 LEU N 1 53 LEU CA 1 53 LEU CB 1 53 LEU CG -90.00 -30.00 -59.49 -54.19 -56.98 . . 0 "[ . 1 . 2]"
36 . 1 54 ASP N 1 54 ASP CA 1 54 ASP CB 1 54 ASP CG 150.00 -150.00 -165.30 -176.11 -149.80 0.20 20 0 "[ . 1 . 2]"
37 . 1 56 LEU N 1 56 LEU CA 1 56 LEU CB 1 56 LEU CG 150.00 -150.00 -165.60 179.45 -147.14 2.86 9 0 "[ . 1 . 2]"
38 . 1 57 ASP N 1 57 ASP CA 1 57 ASP CB 1 57 ASP CG 150.00 -150.00 -159.08 -155.11 -159.53 0.37 6 0 "[ . 1 . 2]"
39 . 1 58 THR N 1 58 THR CA 1 58 THR CB 1 58 THR OG1 30.00 90.00 68.75 54.50 78.71 . . 0 "[ . 1 . 2]"
40 . 1 72 MET N 1 72 MET CA 1 72 MET CB 1 72 MET CG -90.00 -30.00 -75.90 -61.83 -72.01 4.12 1 0 "[ . 1 . 2]"
41 . 1 74 THR N 1 74 THR CA 1 74 THR CB 1 74 THR OG1 30.00 90.00 64.71 66.16 65.54 . . 0 "[ . 1 . 2]"
42 . 1 76 GLU N 1 76 GLU CA 1 76 GLU CB 1 76 GLU CG -90.00 -30.00 -41.78 -47.47 -29.70 0.30 14 0 "[ . 1 . 2]"
43 . 1 80 CYS N 1 80 CYS CA 1 80 CYS CB 1 80 CYS SG -90.00 -30.00 -79.15 -80.27 -85.71 0.43 3 0 "[ . 1 . 2]"
44 . 1 81 VAL N 1 81 VAL CA 1 81 VAL CB 1 81 VAL CG1 150.00 -150.00 -165.42 -171.44 -154.37 . . 0 "[ . 1 . 2]"
45 . 1 88 LYS N 1 88 LYS CA 1 88 LYS CB 1 88 LYS CG 150.00 -150.00 -159.14 -173.70 -149.60 0.40 9 0 "[ . 1 . 2]"
46 . 1 90 PHE N 1 90 PHE CA 1 90 PHE CB 1 90 PHE CG 150.00 -150.00 -155.59 -151.33 -155.83 3.57 17 0 "[ . 1 . 2]"
47 . 1 93 ILE N 1 93 ILE CA 1 93 ILE CB 1 93 ILE CG1 -90.00 -30.00 -64.12 -78.08 -57.95 . . 0 "[ . 1 . 2]"
48 . 1 95 GLN N 1 95 GLN CA 1 95 GLN CB 1 95 GLN CG -90.00 -30.00 -65.92 -91.02 -53.52 1.02 17 0 "[ . 1 . 2]"
49 . 1 100 ILE N 1 100 ILE CA 1 100 ILE CB 1 100 ILE CG1 -90.00 -30.00 -56.45 -61.14 -52.84 . . 0 "[ . 1 . 2]"
50 . 1 103 VAL N 1 103 VAL CA 1 103 VAL CB 1 103 VAL CG1 150.00 -150.00 -166.00 179.96 -147.93 2.07 10 0 "[ . 1 . 2]"
51 . 1 109 VAL N 1 109 VAL CA 1 109 VAL CB 1 109 VAL CG1 150.00 -150.00 -147.08 -146.65 -146.97 8.23 15 3 "[ * . - 1 + 2]"
52 . 1 113 LEU N 1 113 LEU CA 1 113 LEU CB 1 113 LEU CG 150.00 -150.00 174.06 176.07 175.33 . . 0 "[ . 1 . 2]"
53 . 1 114 VAL N 1 114 VAL CA 1 114 VAL CB 1 114 VAL CG1 150.00 -150.00 -177.35 174.49 -173.96 . . 0 "[ . 1 . 2]"
54 . 1 116 ASN N 1 116 ASN CA 1 116 ASN CB 1 116 ASN CG 150.00 -150.00 -161.75 -159.91 -161.57 0.43 16 0 "[ . 1 . 2]"
55 . 1 118 CYS N 1 118 CYS CA 1 118 CYS CB 1 118 CYS SG 30.00 90.00 57.16 54.98 58.09 . . 0 "[ . 1 . 2]"
56 . 1 119 ASP N 1 119 ASP CA 1 119 ASP CB 1 119 ASP CG 20.00 100.00 58.26 52.22 68.41 . . 0 "[ . 1 . 2]"
57 . 1 124 THR N 1 124 THR CA 1 124 THR CB 1 124 THR OG1 30.00 90.00 44.94 54.89 48.92 . . 0 "[ . 1 . 2]"
58 . 1 125 VAL N 1 125 VAL CA 1 125 VAL CB 1 125 VAL CG1 150.00 -150.00 -178.01 -175.13 -176.13 . . 0 "[ . 1 . 2]"
59 . 1 132 ASP N 1 132 ASP CA 1 132 ASP CB 1 132 ASP CG -90.00 -30.00 -78.23 -85.77 -85.85 . . 0 "[ . 1 . 2]"
60 . 1 133 LEU N 1 133 LEU CA 1 133 LEU CB 1 133 LEU CG 150.00 -150.00 -170.20 -177.99 -154.14 . . 0 "[ . 1 . 2]"
61 . 1 137 TYR N 1 137 TYR CA 1 137 TYR CB 1 137 TYR CG -90.00 -30.00 -63.27 -52.71 -54.62 0.25 19 0 "[ . 1 . 2]"
62 . 1 141 TYR N 1 141 TYR CA 1 141 TYR CB 1 141 TYR CG 150.00 -150.00 177.93 177.54 176.87 . . 0 "[ . 1 . 2]"
63 . 1 142 ILE N 1 142 ILE CA 1 142 ILE CB 1 142 ILE CG1 -90.00 -30.00 -32.04 -36.67 -28.74 1.26 16 0 "[ . 1 . 2]"
64 . 1 150 GLN N 1 150 GLN CA 1 150 GLN CB 1 150 GLN CG 150.00 -150.00 -160.07 -153.77 -158.74 1.06 15 0 "[ . 1 . 2]"
65 . 1 152 VAL N 1 152 VAL CA 1 152 VAL CB 1 152 VAL CG1 150.00 -150.00 -177.53 -172.26 -173.44 . . 0 "[ . 1 . 2]"
66 . 1 153 GLU N 1 153 GLU CA 1 153 GLU CB 1 153 GLU CG -90.00 -30.00 -54.76 -62.82 -49.34 . . 0 "[ . 1 . 2]"
67 . 1 160 VAL N 1 160 VAL CA 1 160 VAL CB 1 160 VAL CG1 150.00 -150.00 -174.97 -177.62 -170.25 . . 0 "[ . 1 . 2]"
68 . 1 163 ILE N 1 163 ILE CA 1 163 ILE CB 1 163 ILE CG1 -90.00 -30.00 -58.61 -58.64 -59.90 . . 0 "[ . 1 . 2]"
69 . 1 165 GLN N 1 165 GLN CA 1 165 GLN CB 1 165 GLN CG 150.00 -150.00 -161.15 -146.74 149.62 3.92 14 0 "[ . 1 . 2]"
stop_
save_
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