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 |
|
|
445765 |
2kkl   |
16364 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2kkl
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 84
_TA_constraint_stats_list.Viol_count 55
_TA_constraint_stats_list.Viol_total 1323.48
_TA_constraint_stats_list.Viol_max 4.52
_TA_constraint_stats_list.Viol_rms 0.30
_TA_constraint_stats_list.Viol_average_all_restraints 0.04
_TA_constraint_stats_list.Viol_average_violations_only 1.20
_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 31 GLY C 1 32 LEU N 1 32 LEU CA 1 32 LEU C -155.61 -95.61 -115.68 -105.27 -114.24 0.53 2 0 "[ . 1 . 2]"
2 . 1 32 LEU N 1 32 LEU CA 1 32 LEU C 1 33 ALA N 120.44 -179.56 150.86 157.08 154.01 . . 0 "[ . 1 . 2]"
3 . 1 32 LEU C 1 33 ALA N 1 33 ALA CA 1 33 ALA C -154.00 -94.00 -141.54 -129.19 -132.26 . . 0 "[ . 1 . 2]"
4 . 1 33 ALA N 1 33 ALA CA 1 33 ALA C 1 34 LEU N 123.70 -176.30 160.47 154.93 143.48 . . 0 "[ . 1 . 2]"
5 . 1 33 ALA C 1 34 LEU N 1 34 LEU CA 1 34 LEU C -166.64 -106.64 -132.50 -157.33 -120.23 . . 0 "[ . 1 . 2]"
6 . 1 34 LEU N 1 34 LEU CA 1 34 LEU C 1 35 LEU N 124.66 -175.34 156.07 157.12 155.16 . . 0 "[ . 1 . 2]"
7 . 1 34 LEU C 1 35 LEU N 1 35 LEU CA 1 35 LEU C -152.00 -92.00 -117.78 -115.34 -116.14 . . 0 "[ . 1 . 2]"
8 . 1 35 LEU N 1 35 LEU CA 1 35 LEU C 1 36 VAL N 112.01 172.01 137.43 134.30 132.58 . . 0 "[ . 1 . 2]"
9 . 1 35 LEU C 1 36 VAL N 1 36 VAL CA 1 36 VAL C -148.52 -88.52 -123.39 -140.99 -112.01 . . 0 "[ . 1 . 2]"
10 . 1 36 VAL N 1 36 VAL CA 1 36 VAL C 1 37 VAL N 109.22 169.22 133.84 137.48 135.36 . . 0 "[ . 1 . 2]"
11 . 1 36 VAL C 1 37 VAL N 1 37 VAL CA 1 37 VAL C -108.59 -48.59 -71.82 -79.41 -65.96 . . 0 "[ . 1 . 2]"
12 . 1 37 VAL N 1 37 VAL CA 1 37 VAL C 1 38 LYS N 100.56 160.56 124.16 128.95 119.88 . . 0 "[ . 1 . 2]"
13 . 1 38 LYS C 1 39 ARG N 1 39 ARG CA 1 39 ARG C -174.82 -114.82 -139.55 -143.61 -147.73 . . 0 "[ . 1 . 2]"
14 . 1 39 ARG N 1 39 ARG CA 1 39 ARG C 1 40 GLY N 111.93 171.93 145.11 151.55 149.24 1.50 8 0 "[ . 1 . 2]"
15 . 1 45 SER C 1 46 ARG N 1 46 ARG CA 1 46 ARG C -161.31 -101.31 -138.59 -152.46 -130.30 . . 0 "[ . 1 . 2]"
16 . 1 46 ARG N 1 46 ARG CA 1 46 ARG C 1 47 PHE N 118.76 178.76 149.98 148.72 147.60 . . 0 "[ . 1 . 2]"
17 . 1 46 ARG C 1 47 PHE N 1 47 PHE CA 1 47 PHE C -155.03 -95.03 -127.18 -137.18 -111.58 . . 0 "[ . 1 . 2]"
18 . 1 47 PHE N 1 47 PHE CA 1 47 PHE C 1 48 LEU N 96.00 156.00 137.92 136.58 134.49 . . 0 "[ . 1 . 2]"
19 . 1 47 PHE C 1 48 LEU N 1 48 LEU CA 1 48 LEU C -133.57 -73.57 -103.24 -100.42 -101.98 . . 0 "[ . 1 . 2]"
20 . 1 48 LEU N 1 48 LEU CA 1 48 LEU C 1 49 LEU N 92.07 152.07 130.72 127.52 126.56 . . 0 "[ . 1 . 2]"
21 . 1 53 ILE C 1 54 THR N 1 54 THR CA 1 54 THR C -140.31 -80.31 -119.14 -127.97 -99.41 . . 0 "[ . 1 . 2]"
22 . 1 54 THR N 1 54 THR CA 1 54 THR C 1 55 SER N 94.31 154.31 122.08 118.13 116.64 . . 0 "[ . 1 . 2]"
23 . 1 54 THR C 1 55 SER N 1 55 SER CA 1 55 SER C -132.49 -72.49 -88.25 -82.86 -83.03 . . 0 "[ . 1 . 2]"
24 . 1 55 SER N 1 55 SER CA 1 55 SER C 1 56 ALA N 107.45 167.45 159.69 143.64 168.16 0.71 18 0 "[ . 1 . 2]"
25 . 1 55 SER C 1 56 ALA N 1 56 ALA CA 1 56 ALA C -161.94 -101.94 -113.50 -113.60 -116.16 . . 0 "[ . 1 . 2]"
26 . 1 56 ALA N 1 56 ALA CA 1 56 ALA C 1 57 GLY N 118.91 178.91 158.08 162.23 158.37 2.16 18 0 "[ . 1 . 2]"
27 . 1 57 GLY C 1 58 ARG N 1 58 ARG CA 1 58 ARG C -122.63 -62.63 -99.01 -124.08 -67.85 1.45 7 0 "[ . 1 . 2]"
28 . 1 58 ARG N 1 58 ARG CA 1 58 ARG C 1 59 HIS N 107.41 167.41 129.63 110.83 145.83 . . 0 "[ . 1 . 2]"
29 . 1 64 ILE C 1 65 PHE N 1 65 PHE CA 1 65 PHE C -129.65 -69.65 -129.14 -130.91 -124.82 1.26 2 0 "[ . 1 . 2]"
30 . 1 65 PHE N 1 65 PHE CA 1 65 PHE C 1 66 LEU N 86.07 146.07 89.21 88.26 86.98 1.23 6 0 "[ . 1 . 2]"
31 . 1 65 PHE C 1 66 LEU N 1 66 LEU CA 1 66 LEU C -132.20 -72.20 -101.88 -88.19 -96.52 . . 0 "[ . 1 . 2]"
32 . 1 66 LEU N 1 66 LEU CA 1 66 LEU C 1 67 ASP N 95.10 155.10 106.64 92.33 146.81 2.77 8 0 "[ . 1 . 2]"
33 . 1 72 SER C 1 73 ARG N 1 73 ARG CA 1 73 ARG C -93.80 -33.80 -61.72 -60.84 -61.66 . . 0 "[ . 1 . 2]"
34 . 1 73 ARG N 1 73 ARG CA 1 73 ARG C 1 74 ARG N -65.69 -5.69 -42.98 -32.99 -38.08 . . 0 "[ . 1 . 2]"
35 . 1 75 HIS C 1 76 ALA N 1 76 ALA CA 1 76 ALA C -164.32 -104.32 -145.88 -154.70 -127.71 . . 0 "[ . 1 . 2]"
36 . 1 76 ALA N 1 76 ALA CA 1 76 ALA C 1 77 GLU N 119.09 179.09 155.06 154.30 152.58 . . 0 "[ . 1 . 2]"
37 . 1 76 ALA C 1 77 GLU N 1 77 GLU CA 1 77 GLU C -165.35 -105.35 -138.26 -138.70 -139.37 . . 0 "[ . 1 . 2]"
38 . 1 77 GLU N 1 77 GLU CA 1 77 GLU C 1 78 PHE N 116.63 176.63 145.69 134.23 154.23 . . 0 "[ . 1 . 2]"
39 . 1 77 GLU C 1 78 PHE N 1 78 PHE CA 1 78 PHE C -148.53 -88.53 -110.53 -106.43 -109.34 . . 0 "[ . 1 . 2]"
40 . 1 78 PHE N 1 78 PHE CA 1 78 PHE C 1 79 ARG N 94.32 154.32 141.38 141.89 140.63 . . 0 "[ . 1 . 2]"
41 . 1 78 PHE C 1 79 ARG N 1 79 ARG CA 1 79 ARG C -145.35 -85.35 -130.36 -136.95 -107.61 . . 0 "[ . 1 . 2]"
42 . 1 79 ARG N 1 79 ARG CA 1 79 ARG C 1 80 LEU N 91.36 151.36 139.51 147.24 144.65 . . 0 "[ . 1 . 2]"
43 . 1 79 ARG C 1 80 LEU N 1 80 LEU CA 1 80 LEU C -133.67 -73.67 -99.77 -115.24 -88.99 . . 0 "[ . 1 . 2]"
44 . 1 80 LEU N 1 80 LEU CA 1 80 LEU C 1 81 GLU N 93.18 153.18 125.74 119.54 130.57 . . 0 "[ . 1 . 2]"
45 . 1 85 PHE C 1 86 ASN N 1 86 ASN CA 1 86 ASN C -150.63 -90.63 -136.79 -147.58 -122.31 . . 0 "[ . 1 . 2]"
46 . 1 86 ASN N 1 86 ASN CA 1 86 ASN C 1 87 VAL N 114.97 174.97 161.61 170.75 167.15 . . 0 "[ . 1 . 2]"
47 . 1 86 ASN C 1 87 VAL N 1 87 VAL CA 1 87 VAL C -169.25 -109.25 -125.11 -130.29 -117.75 . . 0 "[ . 1 . 2]"
48 . 1 87 VAL N 1 87 VAL CA 1 87 VAL C 1 88 VAL N 111.17 171.17 131.87 127.06 137.42 . . 0 "[ . 1 . 2]"
49 . 1 87 VAL C 1 88 VAL N 1 88 VAL CA 1 88 VAL C -148.62 -88.62 -128.56 -137.76 -123.68 . . 0 "[ . 1 . 2]"
50 . 1 88 VAL N 1 88 VAL CA 1 88 VAL C 1 89 ASP N 102.40 162.40 134.89 130.52 157.27 . . 0 "[ . 1 . 2]"
51 . 1 95 GLY C 1 96 THR N 1 96 THR CA 1 96 THR C -113.14 -53.14 -66.91 -82.02 -60.38 . . 0 "[ . 1 . 2]"
52 . 1 96 THR N 1 96 THR CA 1 96 THR C 1 97 TYR N 108.15 168.15 140.32 142.48 139.59 . . 0 "[ . 1 . 2]"
53 . 1 96 THR C 1 97 TYR N 1 97 TYR CA 1 97 TYR C -151.48 -91.48 -134.71 -132.90 -135.37 . . 0 "[ . 1 . 2]"
54 . 1 97 TYR N 1 97 TYR CA 1 97 TYR C 1 98 VAL N 117.72 177.72 154.06 138.84 162.70 . . 0 "[ . 1 . 2]"
55 . 1 97 TYR C 1 98 VAL N 1 98 VAL CA 1 98 VAL C -144.89 -84.89 -118.44 -121.55 -122.39 . . 0 "[ . 1 . 2]"
56 . 1 98 VAL N 1 98 VAL CA 1 98 VAL C 1 99 ASN N 93.51 153.51 136.31 128.13 157.05 3.54 4 0 "[ . 1 . 2]"
57 . 1 100 ARG C 1 101 GLU N 1 101 GLU CA 1 101 GLU C -146.87 -86.87 -127.00 -125.62 -142.62 1.73 6 0 "[ . 1 . 2]"
58 . 1 101 GLU N 1 101 GLU CA 1 101 GLU C 1 102 PRO N 83.70 143.70 110.11 82.43 148.22 4.52 12 0 "[ . 1 . 2]"
59 . 1 102 PRO C 1 103 VAL N 1 103 VAL CA 1 103 VAL C -158.65 -98.65 -142.23 -151.50 -124.69 . . 0 "[ . 1 . 2]"
60 . 1 103 VAL N 1 103 VAL CA 1 103 VAL C 1 104 ASP N 129.20 -170.80 157.91 159.28 158.68 . . 0 "[ . 1 . 2]"
61 . 1 105 SER C 1 106 ALA N 1 106 ALA CA 1 106 ALA C -173.37 -113.37 -158.26 -149.73 -150.02 . . 0 "[ . 1 . 2]"
62 . 1 106 ALA N 1 106 ALA CA 1 106 ALA C 1 107 VAL N 108.62 168.62 157.25 149.99 167.52 . . 0 "[ . 1 . 2]"
63 . 1 106 ALA C 1 107 VAL N 1 107 VAL CA 1 107 VAL C -129.01 -69.01 -88.78 -105.78 -78.05 . . 0 "[ . 1 . 2]"
64 . 1 107 VAL N 1 107 VAL CA 1 107 VAL C 1 108 LEU N 93.38 153.38 131.51 131.49 130.66 . . 0 "[ . 1 . 2]"
65 . 1 107 VAL C 1 108 LEU N 1 108 LEU CA 1 108 LEU C -135.81 -75.81 -80.06 -77.97 -79.24 0.99 18 0 "[ . 1 . 2]"
66 . 1 108 LEU N 1 108 LEU CA 1 108 LEU C 1 109 ALA N 96.28 156.28 149.15 143.04 158.06 1.78 18 0 "[ . 1 . 2]"
67 . 1 108 LEU C 1 109 ALA N 1 109 ALA CA 1 109 ALA C -152.62 -92.62 -147.14 -142.15 -146.28 0.63 19 0 "[ . 1 . 2]"
68 . 1 109 ALA N 1 109 ALA CA 1 109 ALA C 1 110 ASN N 129.32 -170.68 156.73 147.18 -172.02 . . 0 "[ . 1 . 2]"
69 . 1 112 ASP C 1 113 GLU N 1 113 GLU CA 1 113 GLU C -154.19 -94.19 -110.85 -113.61 -114.02 0.70 5 0 "[ . 1 . 2]"
70 . 1 113 GLU N 1 113 GLU CA 1 113 GLU C 1 114 VAL N 105.11 165.11 130.49 116.99 141.96 . . 0 "[ . 1 . 2]"
71 . 1 113 GLU C 1 114 VAL N 1 114 VAL CA 1 114 VAL C -147.85 -87.85 -124.52 -128.27 -121.42 . . 0 "[ . 1 . 2]"
72 . 1 114 VAL N 1 114 VAL CA 1 114 VAL C 1 115 GLN N 93.20 153.20 132.50 133.60 133.25 . . 0 "[ . 1 . 2]"
73 . 1 114 VAL C 1 115 GLN N 1 115 GLN CA 1 115 GLN C -147.44 -87.44 -122.45 -132.51 -114.53 . . 0 "[ . 1 . 2]"
74 . 1 115 GLN N 1 115 GLN CA 1 115 GLN C 1 116 ILE N 87.63 147.63 121.66 112.66 132.83 . . 0 "[ . 1 . 2]"
75 . 1 115 GLN C 1 116 ILE N 1 116 ILE CA 1 116 ILE C -148.29 -88.29 -122.50 -132.78 -110.71 . . 0 "[ . 1 . 2]"
76 . 1 116 ILE N 1 116 ILE CA 1 116 ILE C 1 117 GLY N 86.34 146.34 127.19 117.08 130.05 . . 0 "[ . 1 . 2]"
77 . 1 119 PHE C 1 120 ARG N 1 120 ARG CA 1 120 ARG C -148.79 -88.79 -107.04 -118.16 -99.71 . . 0 "[ . 1 . 2]"
78 . 1 120 ARG N 1 120 ARG CA 1 120 ARG C 1 121 LEU N 97.56 157.56 132.45 129.48 126.98 . . 0 "[ . 1 . 2]"
79 . 1 121 LEU C 1 122 VAL N 1 122 VAL CA 1 122 VAL C -151.34 -91.34 -122.81 -130.09 -108.59 . . 0 "[ . 1 . 2]"
80 . 1 122 VAL N 1 122 VAL CA 1 122 VAL C 1 123 PHE N 96.29 156.29 133.38 135.37 134.39 . . 0 "[ . 1 . 2]"
81 . 1 122 VAL C 1 123 PHE N 1 123 PHE CA 1 123 PHE C -130.94 -70.94 -91.18 -83.01 -87.22 . . 0 "[ . 1 . 2]"
82 . 1 123 PHE N 1 123 PHE CA 1 123 PHE C 1 124 LEU N 95.03 155.03 116.07 108.63 127.67 . . 0 "[ . 1 . 2]"
83 . 1 123 PHE C 1 124 LEU N 1 124 LEU CA 1 124 LEU C -153.50 -93.50 -135.12 -143.41 -129.06 . . 0 "[ . 1 . 2]"
84 . 1 124 LEU N 1 124 LEU CA 1 124 LEU C 1 125 THR N 113.51 173.51 151.49 139.76 174.95 1.44 5 0 "[ . 1 . 2]"
stop_
save_
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