NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
420292 |
2eef   |
10165 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2eef
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 91
_TA_constraint_stats_list.Viol_count 28
_TA_constraint_stats_list.Viol_total 58.84
_TA_constraint_stats_list.Viol_max 0.48
_TA_constraint_stats_list.Viol_rms 0.02
_TA_constraint_stats_list.Viol_average_all_restraints 0.00
_TA_constraint_stats_list.Viol_average_violations_only 0.11
_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 PHI 1 12 SER C 1 13 PHE N 1 13 PHE CA 1 13 PHE C -146.62 -86.62 -116.95 -133.40 -99.08 . . 0 "[ . 1 . 2]"
2 PSI 1 13 PHE N 1 13 PHE CA 1 13 PHE C 1 14 VAL N 120.92 -179.08 171.94 167.88 166.97 . . 0 "[ . 1 . 2]"
3 PHI 1 13 PHE C 1 14 VAL N 1 14 VAL CA 1 14 VAL C -164.94 -104.94 -142.02 -153.06 -131.64 . . 0 "[ . 1 . 2]"
4 PSI 1 14 VAL N 1 14 VAL CA 1 14 VAL C 1 15 LEU N 130.12 -169.88 177.19 169.32 -175.40 . . 0 "[ . 1 . 2]"
5 PHI 1 26 ASP C 1 27 PHE N 1 27 PHE CA 1 27 PHE C -97.67 -37.67 -82.81 -86.48 -88.28 . . 0 "[ . 1 . 2]"
6 PSI 1 27 PHE N 1 27 PHE CA 1 27 PHE C 1 28 ARG N -70.83 -10.83 -61.69 -65.72 -57.24 . . 0 "[ . 1 . 2]"
7 PHI 1 27 PHE C 1 28 ARG N 1 28 ARG CA 1 28 ARG C -92.94 -32.94 -49.21 -48.36 -49.11 . . 0 "[ . 1 . 2]"
8 PSI 1 28 ARG N 1 28 ARG CA 1 28 ARG C 1 29 ASN N -73.75 -13.75 -34.72 -30.46 -32.48 . . 0 "[ . 1 . 2]"
9 PHI 1 28 ARG C 1 29 ASN N 1 29 ASN CA 1 29 ASN C -92.70 -32.70 -57.02 -64.15 -48.03 . . 0 "[ . 1 . 2]"
10 PSI 1 29 ASN N 1 29 ASN CA 1 29 ASN C 1 30 ARG N -70.61 -10.61 -37.31 -43.67 -31.44 . . 0 "[ . 1 . 2]"
11 PHI 1 29 ASN C 1 30 ARG N 1 30 ARG CA 1 30 ARG C -99.47 -39.47 -77.51 -76.30 -78.06 . . 0 "[ . 1 . 2]"
12 PSI 1 30 ARG N 1 30 ARG CA 1 30 ARG C 1 31 LEU N -69.64 -9.64 -34.29 -35.00 -35.50 . . 0 "[ . 1 . 2]"
13 PHI 1 30 ARG C 1 31 LEU N 1 31 LEU CA 1 31 LEU C -96.12 -36.12 -76.34 -76.39 -76.55 . . 0 "[ . 1 . 2]"
14 PSI 1 31 LEU N 1 31 LEU CA 1 31 LEU C 1 32 GLN N -65.39 -5.39 -12.80 -19.22 -8.61 . . 0 "[ . 1 . 2]"
15 PHI 1 39 GLU C 1 40 ASN N 1 40 ASN CA 1 40 ASN C -178.95 -118.95 -138.93 -142.36 -145.90 . . 0 "[ . 1 . 2]"
16 PSI 1 40 ASN N 1 40 ASN CA 1 40 ASN C 1 41 CYS N 120.53 -179.47 143.13 143.70 143.26 . . 0 "[ . 1 . 2]"
17 PHI 1 40 ASN C 1 41 CYS N 1 41 CYS CA 1 41 CYS C -138.57 -78.57 -135.52 -138.63 -131.34 0.06 2 0 "[ . 1 . 2]"
18 PSI 1 41 CYS N 1 41 CYS CA 1 41 CYS C 1 42 VAL N 86.58 146.58 110.42 97.98 127.10 . . 0 "[ . 1 . 2]"
19 PHI 1 41 CYS C 1 42 VAL N 1 42 VAL CA 1 42 VAL C -142.66 -82.66 -100.81 -89.86 -91.51 0.18 20 0 "[ . 1 . 2]"
20 PSI 1 42 VAL N 1 42 VAL CA 1 42 VAL C 1 43 LEU N 107.43 167.43 165.43 164.95 164.26 0.14 13 0 "[ . 1 . 2]"
21 PHI 1 42 VAL C 1 43 LEU N 1 43 LEU CA 1 43 LEU C -133.41 -73.41 -124.73 -133.64 -116.53 0.23 10 0 "[ . 1 . 2]"
22 PSI 1 43 LEU N 1 43 LEU CA 1 43 LEU C 1 44 LYS N 88.41 148.41 134.39 112.33 145.40 . . 0 "[ . 1 . 2]"
23 PHI 1 46 LYS C 1 47 ALA N 1 47 ALA CA 1 47 ALA C -165.20 -105.20 -160.27 -161.53 -162.08 0.15 17 0 "[ . 1 . 2]"
24 PSI 1 47 ALA N 1 47 ALA CA 1 47 ALA C 1 48 ILE N 124.65 -175.35 163.56 150.47 -179.92 . . 0 "[ . 1 . 2]"
25 PHI 1 47 ALA C 1 48 ILE N 1 48 ILE CA 1 48 ILE C -155.00 -95.00 -136.87 -125.34 -129.36 . . 0 "[ . 1 . 2]"
26 PSI 1 48 ILE N 1 48 ILE CA 1 48 ILE C 1 49 ALA N 112.35 172.35 164.01 156.63 170.58 . . 0 "[ . 1 . 2]"
27 PHI 1 48 ILE C 1 49 ALA N 1 49 ALA CA 1 49 ALA C -162.94 -102.94 -155.87 -157.36 -158.08 . . 0 "[ . 1 . 2]"
28 PSI 1 49 ALA N 1 49 ALA CA 1 49 ALA C 1 50 GLY N 114.92 174.92 134.89 127.24 144.60 . . 0 "[ . 1 . 2]"
29 PHI 1 50 GLY C 1 51 THR N 1 51 THR CA 1 51 THR C -160.42 -100.42 -112.80 -117.57 -106.88 . . 0 "[ . 1 . 2]"
30 PSI 1 51 THR N 1 51 THR CA 1 51 THR C 1 52 VAL N 123.26 -176.74 129.61 132.70 130.98 . . 0 "[ . 1 . 2]"
31 PHI 1 51 THR C 1 52 VAL N 1 52 VAL CA 1 52 VAL C -161.61 -101.61 -105.72 -115.60 -101.67 . . 0 "[ . 1 . 2]"
32 PSI 1 52 VAL N 1 52 VAL CA 1 52 VAL C 1 53 LYS N 105.42 165.42 142.43 147.61 145.06 . . 0 "[ . 1 . 2]"
33 PHI 1 52 VAL C 1 53 LYS N 1 53 LYS CA 1 53 LYS C -155.40 -95.40 -104.48 -114.99 -95.79 . . 0 "[ . 1 . 2]"
34 PSI 1 53 LYS N 1 53 LYS CA 1 53 LYS C 1 54 VAL N 124.11 -175.89 151.31 153.07 152.55 . . 0 "[ . 1 . 2]"
35 PHI 1 53 LYS C 1 54 VAL N 1 54 VAL CA 1 54 VAL C -150.02 -90.02 -146.55 -150.50 -138.65 0.48 4 0 "[ . 1 . 2]"
36 PSI 1 54 VAL N 1 54 VAL CA 1 54 VAL C 1 55 GLN N 127.01 -172.99 159.30 152.14 151.70 . . 0 "[ . 1 . 2]"
37 PHI 1 54 VAL C 1 55 GLN N 1 55 GLN CA 1 55 GLN C -140.61 -80.61 -89.37 -105.23 -80.57 0.04 19 0 "[ . 1 . 2]"
38 PSI 1 55 GLN N 1 55 GLN CA 1 55 GLN C 1 56 ASN N 93.28 153.28 143.55 145.73 141.61 0.01 5 0 "[ . 1 . 2]"
39 PHI 1 61 LYS C 1 62 THR N 1 62 THR CA 1 62 THR C -142.47 -82.47 -133.04 -142.36 -118.41 . . 0 "[ . 1 . 2]"
40 PSI 1 62 THR N 1 62 THR CA 1 62 THR C 1 63 VAL N 86.49 146.49 102.56 86.74 122.62 . . 0 "[ . 1 . 2]"
41 PHI 1 62 THR C 1 63 VAL N 1 63 VAL CA 1 63 VAL C -141.90 -81.90 -107.93 -109.57 -114.97 . . 0 "[ . 1 . 2]"
42 PSI 1 63 VAL N 1 63 VAL CA 1 63 VAL C 1 64 LYS N 109.03 169.03 123.94 118.26 134.06 . . 0 "[ . 1 . 2]"
43 PHI 1 63 VAL C 1 64 LYS N 1 64 LYS CA 1 64 LYS C -158.94 -98.94 -145.23 -153.82 -137.81 . . 0 "[ . 1 . 2]"
44 PSI 1 64 LYS N 1 64 LYS CA 1 64 LYS C 1 65 ILE N 118.03 178.03 132.92 124.69 141.04 . . 0 "[ . 1 . 2]"
45 PHI 1 64 LYS C 1 65 ILE N 1 65 ILE CA 1 65 ILE C -135.79 -75.79 -92.71 -105.07 -78.41 . . 0 "[ . 1 . 2]"
46 PSI 1 65 ILE N 1 65 ILE CA 1 65 ILE C 1 66 ARG N 80.29 140.29 130.68 132.67 132.14 . . 0 "[ . 1 . 2]"
47 PHI 1 65 ILE C 1 66 ARG N 1 66 ARG CA 1 66 ARG C -128.22 -68.22 -111.71 -121.93 -83.37 . . 0 "[ . 1 . 2]"
48 PSI 1 66 ARG N 1 66 ARG CA 1 66 ARG C 1 67 MET N 96.05 156.05 109.30 117.87 112.66 0.21 13 0 "[ . 1 . 2]"
49 PHI 1 74 SER C 1 75 TYR N 1 75 TYR CA 1 75 TYR C -164.01 -104.01 -113.69 -141.38 -103.96 0.05 6 0 "[ . 1 . 2]"
50 PSI 1 75 TYR N 1 75 TYR CA 1 75 TYR C 1 76 THR N 117.68 177.68 166.46 171.41 168.59 0.06 5 0 "[ . 1 . 2]"
51 PHI 1 75 TYR C 1 76 THR N 1 76 THR CA 1 76 THR C -151.49 -91.49 -129.73 -131.28 -134.25 . . 0 "[ . 1 . 2]"
52 PSI 1 76 THR N 1 76 THR CA 1 76 THR C 1 77 ASP N 96.93 156.93 137.44 133.95 131.88 . . 0 "[ . 1 . 2]"
53 PHI 1 76 THR C 1 77 ASP N 1 77 ASP CA 1 77 ASP C -138.98 -78.98 -83.36 -99.61 -79.00 . . 0 "[ . 1 . 2]"
54 PSI 1 77 ASP N 1 77 ASP CA 1 77 ASP C 1 78 PHE N 88.33 148.33 109.73 120.12 116.89 . . 0 "[ . 1 . 2]"
55 PHI 1 93 ASP C 1 94 THR N 1 94 THR CA 1 94 THR C -143.52 -83.52 -114.38 -110.61 -118.38 . . 0 "[ . 1 . 2]"
56 PSI 1 94 THR N 1 94 THR CA 1 94 THR C 1 95 PHE N 96.20 156.20 119.26 113.68 112.19 . . 0 "[ . 1 . 2]"
57 PHI 1 94 THR C 1 95 PHE N 1 95 PHE CA 1 95 PHE C -150.97 -90.97 -105.90 -102.98 -103.65 . . 0 "[ . 1 . 2]"
58 PSI 1 95 PHE N 1 95 PHE CA 1 95 PHE C 1 96 SER N 112.35 172.35 147.06 128.84 166.66 . . 0 "[ . 1 . 2]"
59 PHI 1 95 PHE C 1 96 SER N 1 96 SER CA 1 96 SER C -151.74 -91.74 -115.72 -95.42 -104.27 . . 0 "[ . 1 . 2]"
60 PSI 1 96 SER N 1 96 SER CA 1 96 SER C 1 97 PHE N 124.61 -175.39 161.80 147.58 176.55 . . 0 "[ . 1 . 2]"
61 PHI 1 96 SER C 1 97 PHE N 1 97 PHE CA 1 97 PHE C -164.67 -104.67 -145.55 -144.67 -146.40 . . 0 "[ . 1 . 2]"
62 PSI 1 97 PHE N 1 97 PHE CA 1 97 PHE C 1 98 ASP N 118.49 178.49 136.72 128.67 141.88 . . 0 "[ . 1 . 2]"
63 PHI 1 97 PHE C 1 98 ASP N 1 98 ASP CA 1 98 ASP C -137.43 -77.43 -131.43 -134.89 -127.86 . . 0 "[ . 1 . 2]"
64 PSI 1 98 ASP N 1 98 ASP CA 1 98 ASP C 1 99 ILE N 94.76 154.76 99.72 94.74 105.97 0.02 6 0 "[ . 1 . 2]"
65 PHI 1 98 ASP C 1 99 ILE N 1 99 ILE CA 1 99 ILE C -154.49 -94.49 -101.46 -98.51 -99.26 . . 0 "[ . 1 . 2]"
66 PSI 1 99 ILE N 1 99 ILE CA 1 99 ILE C 1 100 SER N 102.80 162.80 143.29 141.05 140.39 . . 0 "[ . 1 . 2]"
67 PHI 1 110 ARG C 1 111 MET N 1 111 MET CA 1 111 MET C -148.64 -88.64 -137.42 -139.69 -141.41 . . 0 "[ . 1 . 2]"
68 PSI 1 111 MET N 1 111 MET CA 1 111 MET C 1 112 GLU N 110.66 170.66 115.48 110.66 123.97 . . 0 "[ . 1 . 2]"
69 PHI 1 111 MET C 1 112 GLU N 1 112 GLU CA 1 112 GLU C -158.47 -98.47 -145.69 -141.17 -143.43 . . 0 "[ . 1 . 2]"
70 PSI 1 112 GLU N 1 112 GLU CA 1 112 GLU C 1 113 PHE N 123.61 -176.39 165.27 163.72 160.91 . . 0 "[ . 1 . 2]"
71 PHI 1 112 GLU C 1 113 PHE N 1 113 PHE CA 1 113 PHE C -153.81 -93.81 -145.12 -151.24 -136.23 . . 0 "[ . 1 . 2]"
72 PSI 1 113 PHE N 1 113 PHE CA 1 113 PHE C 1 114 ALA N 118.15 178.15 147.58 133.77 161.12 . . 0 "[ . 1 . 2]"
73 PHI 1 113 PHE C 1 114 ALA N 1 114 ALA CA 1 114 ALA C -159.77 -99.77 -132.72 -131.05 -136.03 . . 0 "[ . 1 . 2]"
74 PSI 1 114 ALA N 1 114 ALA CA 1 114 ALA C 1 115 VAL N 105.01 165.01 140.94 122.28 162.35 . . 0 "[ . 1 . 2]"
75 PHI 1 115 VAL C 1 116 TYR N 1 116 TYR CA 1 116 TYR C -135.47 -75.47 -124.74 -113.24 -118.49 . . 0 "[ . 1 . 2]"
76 PSI 1 116 TYR N 1 116 TYR CA 1 116 TYR C 1 117 TYR N 95.49 155.49 99.05 95.39 104.38 0.10 11 0 "[ . 1 . 2]"
77 PHI 1 116 TYR C 1 117 TYR N 1 117 TYR CA 1 117 TYR C -144.62 -84.62 -104.23 -106.49 -107.22 . . 0 "[ . 1 . 2]"
78 PSI 1 117 TYR N 1 117 TYR CA 1 117 TYR C 1 118 GLU N 99.58 159.58 115.24 106.78 132.02 . . 0 "[ . 1 . 2]"
79 PHI 1 123 THR C 1 124 TYR N 1 124 TYR CA 1 124 TYR C -132.72 -72.72 -103.38 -117.49 -83.19 . . 0 "[ . 1 . 2]"
80 PSI 1 124 TYR N 1 124 TYR CA 1 124 TYR C 1 125 TRP N 112.55 172.55 130.31 130.14 128.37 . . 0 "[ . 1 . 2]"
81 PHI 1 124 TYR C 1 125 TRP N 1 125 TRP CA 1 125 TRP C -133.40 -73.40 -115.84 -125.42 -108.98 . . 0 "[ . 1 . 2]"
82 PSI 1 125 TRP N 1 125 TRP CA 1 125 TRP C 1 126 ASP N 110.79 170.79 117.78 125.60 119.54 0.11 20 0 "[ . 1 . 2]"
83 PHI 1 125 TRP C 1 126 ASP N 1 126 ASP CA 1 126 ASP C -151.19 -91.19 -113.28 -133.10 -99.23 . . 0 "[ . 1 . 2]"
84 PSI 1 126 ASP N 1 126 ASP CA 1 126 ASP C 1 127 SER N 98.86 158.86 101.32 99.81 99.40 0.21 17 0 "[ . 1 . 2]"
85 PHI 1 126 ASP C 1 127 SER N 1 127 SER CA 1 127 SER C -134.89 -74.89 -119.63 -133.37 -91.73 . . 0 "[ . 1 . 2]"
86 PSI 1 127 SER N 1 127 SER CA 1 127 SER C 1 128 ASN N 92.30 152.30 99.98 101.20 97.78 0.12 17 0 "[ . 1 . 2]"
87 CHI21 1 48 ILE CA 1 48 ILE CB 1 48 ILE CG1 1 48 ILE CD1 150.00 -150.00 -178.08 -178.16 -179.40 . . 0 "[ . 1 . 2]"
88 CHI21 1 99 ILE CA 1 99 ILE CB 1 99 ILE CG1 1 99 ILE CD1 150.00 -150.00 155.76 150.32 162.20 . . 0 "[ . 1 . 2]"
89 CHI21 1 105 ILE CA 1 105 ILE CB 1 105 ILE CG1 1 105 ILE CD1 150.00 -150.00 172.00 173.17 171.47 . . 0 "[ . 1 . 2]"
90 CHI21 1 135 ILE CA 1 135 ILE CB 1 135 ILE CG1 1 135 ILE CD1 150.00 -150.00 170.62 161.02 177.06 . . 0 "[ . 1 . 2]"
91 CHI21 1 136 ILE CA 1 136 ILE CB 1 136 ILE CG1 1 136 ILE CD1 150.00 -150.00 165.55 166.59 164.11 . . 0 "[ . 1 . 2]"
stop_
save_
Contact the webmaster for help, if required. Tuesday, July 2, 2024 9:56:46 PM GMT (wattos1)