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 |
|
|
469439 |
2adz   |
6753 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2adz
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 44
_TA_constraint_stats_list.Viol_total 264.67
_TA_constraint_stats_list.Viol_max 0.66
_TA_constraint_stats_list.Viol_rms 0.06
_TA_constraint_stats_list.Viol_average_all_restraints 0.01
_TA_constraint_stats_list.Viol_average_violations_only 0.30
_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 . 1 162 GLU C 1 163 ALA N 1 163 ALA CA 1 163 ALA C -90.00 -30.00 -64.87 -64.97 -66.41 . . 0 "[ . 1 . 2]"
2 . 1 163 ALA C 1 164 SER N 1 164 SER CA 1 164 SER C -90.00 -30.00 -64.52 -62.50 -63.90 . . 0 "[ . 1 . 2]"
3 . 1 164 SER C 1 165 ALA N 1 165 ALA CA 1 165 ALA C -90.00 -30.00 -62.53 -61.29 -61.34 . . 0 "[ . 1 . 2]"
4 . 1 165 ALA C 1 166 ARG N 1 166 ARG CA 1 166 ARG C -90.00 -30.00 -71.61 -73.68 -74.72 . . 0 "[ . 1 . 2]"
5 . 1 166 ARG C 1 167 SER N 1 167 SER CA 1 167 SER C -90.00 -30.00 -66.48 -66.57 -67.42 . . 0 "[ . 1 . 2]"
6 . 1 167 SER C 1 168 TRP N 1 168 TRP CA 1 168 TRP C -90.00 -30.00 -72.32 -75.76 -66.52 . . 0 "[ . 1 . 2]"
7 . 1 168 TRP C 1 169 ALA N 1 169 ALA CA 1 169 ALA C -90.00 -30.00 -55.67 -58.92 -46.02 . . 0 "[ . 1 . 2]"
8 . 1 169 ALA C 1 170 GLY N 1 170 GLY CA 1 170 GLY C -90.00 -30.00 -57.42 -60.49 -49.70 . . 0 "[ . 1 . 2]"
9 . 1 170 GLY C 1 171 ALA N 1 171 ALA CA 1 171 ALA C -90.00 -30.00 -69.70 -72.83 -67.66 . . 0 "[ . 1 . 2]"
10 . 1 171 ALA C 1 172 ILE N 1 172 ILE CA 1 172 ILE C -90.00 -30.00 -61.07 -63.58 -58.67 . . 0 "[ . 1 . 2]"
11 . 1 172 ILE C 1 173 GLN N 1 173 GLN CA 1 173 GLN C -90.00 -30.00 -79.85 -78.87 -79.97 . . 0 "[ . 1 . 2]"
12 . 1 173 GLN C 1 174 ALA N 1 174 ALA CA 1 174 ALA C -90.00 -30.00 -64.13 -64.50 -64.76 . . 0 "[ . 1 . 2]"
13 . 1 174 ALA C 1 175 GLN N 1 175 GLN CA 1 175 GLN C -90.00 -30.00 -71.97 -67.89 -68.74 . . 0 "[ . 1 . 2]"
14 . 1 8 ARG C 1 9 THR N 1 9 THR CA 1 9 THR C -170.00 -70.00 -136.03 -152.61 -100.65 . . 0 "[ . 1 . 2]"
15 . 1 12 LEU C 1 13 GLU N 1 13 GLU CA 1 13 GLU C -170.00 -70.00 -91.80 -114.66 -70.37 . . 0 "[ . 1 . 2]"
16 . 1 13 GLU C 1 14 LEU N 1 14 LEU CA 1 14 LEU C -170.00 -70.00 -135.46 -137.48 -137.53 . . 0 "[ . 1 . 2]"
17 . 1 14 LEU C 1 15 ARG N 1 15 ARG CA 1 15 ARG C -170.00 -70.00 -69.50 -69.70 -69.34 0.66 14 0 "[ . 1 . 2]"
18 . 1 29 ARG C 1 30 VAL N 1 30 VAL CA 1 30 VAL C -170.00 -70.00 -140.98 -141.46 -143.31 . . 0 "[ . 1 . 2]"
19 . 1 30 VAL C 1 31 LEU N 1 31 LEU CA 1 31 LEU C -170.00 -70.00 -79.14 -86.16 -100.48 0.28 10 0 "[ . 1 . 2]"
20 . 1 31 LEU C 1 32 LEU N 1 32 LEU CA 1 32 LEU C -170.00 -70.00 -97.66 -106.81 -111.33 . . 0 "[ . 1 . 2]"
21 . 1 32 LEU C 1 33 SER N 1 33 SER CA 1 33 SER C -170.00 -70.00 -99.41 -142.11 -69.95 0.05 1 0 "[ . 1 . 2]"
22 . 1 33 SER C 1 34 LEU N 1 34 LEU CA 1 34 LEU C -170.00 -70.00 -82.52 -82.00 -84.09 . . 0 "[ . 1 . 2]"
23 . 1 38 ALA C 1 39 LEU N 1 39 LEU CA 1 39 LEU C -170.00 -70.00 -114.81 -131.21 -95.92 . . 0 "[ . 1 . 2]"
24 . 1 39 LEU C 1 40 THR N 1 40 THR CA 1 40 THR C -170.00 -70.00 -118.19 -158.24 -92.49 . . 0 "[ . 1 . 2]"
25 . 1 40 THR C 1 41 VAL N 1 41 VAL CA 1 41 VAL C -170.00 -70.00 -111.59 -138.78 -83.41 . . 0 "[ . 1 . 2]"
26 . 1 41 VAL C 1 42 SER N 1 42 SER CA 1 42 SER C -170.00 -70.00 -156.60 -170.05 -146.56 0.05 18 0 "[ . 1 . 2]"
27 . 1 120 ALA C 1 121 LYS N 1 121 LYS CA 1 121 LYS C -170.00 -70.00 -110.72 -111.56 -117.76 . . 0 "[ . 1 . 2]"
28 . 1 121 LYS C 1 122 HIS N 1 122 HIS CA 1 122 HIS C -170.00 -70.00 -89.58 -152.27 -70.10 . . 0 "[ . 1 . 2]"
29 . 1 122 HIS C 1 123 VAL N 1 123 VAL CA 1 123 VAL C -170.00 -70.00 -116.69 -123.39 -133.65 . . 0 "[ . 1 . 2]"
30 . 1 128 ALA C 1 129 TYR N 1 129 TYR CA 1 129 TYR C -170.00 -70.00 -166.05 -162.23 -165.08 0.20 14 0 "[ . 1 . 2]"
31 . 1 129 TYR C 1 130 VAL N 1 130 VAL CA 1 130 VAL C -170.00 -70.00 -93.93 -110.25 -78.78 . . 0 "[ . 1 . 2]"
32 . 1 130 VAL C 1 131 SER N 1 131 SER CA 1 131 SER C -170.00 -70.00 -163.90 -170.31 -151.93 0.31 5 0 "[ . 1 . 2]"
33 . 1 131 SER C 1 132 ARG N 1 132 ARG CA 1 132 ARG C -170.00 -70.00 -114.33 -140.09 -83.26 . . 0 "[ . 1 . 2]"
34 . 1 132 ARG C 1 133 ARG N 1 133 ARG CA 1 133 ARG C -170.00 -70.00 -99.99 -157.48 -69.92 0.08 16 0 "[ . 1 . 2]"
35 . 1 143 TYR C 1 144 LEU N 1 144 LEU CA 1 144 LEU C -170.00 -70.00 -91.57 -99.17 -111.60 0.06 5 0 "[ . 1 . 2]"
36 . 1 144 LEU C 1 145 GLU N 1 145 GLU CA 1 145 GLU C -170.00 -70.00 -120.26 -134.53 -148.10 . . 0 "[ . 1 . 2]"
37 . 1 145 GLU C 1 146 ILE N 1 146 ILE CA 1 146 ILE C -170.00 -70.00 -133.40 -146.31 -121.10 . . 0 "[ . 1 . 2]"
38 . 1 146 ILE C 1 147 CYS N 1 147 CYS CA 1 147 CYS C -170.00 -70.00 -101.50 -120.47 -88.48 . . 0 "[ . 1 . 2]"
39 . 1 147 CYS C 1 148 ALA N 1 148 ALA CA 1 148 ALA C -170.00 -70.00 -113.08 -110.98 -112.15 . . 0 "[ . 1 . 2]"
40 . 1 152 GLN C 1 153 ASP N 1 153 ASP CA 1 153 ASP C -170.00 -70.00 -90.44 -94.76 -85.74 . . 0 "[ . 1 . 2]"
41 . 1 153 ASP C 1 154 ALA N 1 154 ALA CA 1 154 ALA C -170.00 -70.00 -161.44 -168.38 -152.22 . . 0 "[ . 1 . 2]"
42 . 1 154 ALA C 1 155 VAL N 1 155 VAL CA 1 155 VAL C -170.00 -70.00 -87.85 -97.63 -77.50 . . 0 "[ . 1 . 2]"
43 . 1 155 VAL C 1 156 PHE N 1 156 PHE CA 1 156 PHE C -170.00 -70.00 -108.98 -105.21 -105.91 . . 0 "[ . 1 . 2]"
44 . 1 156 PHE C 1 157 LEU N 1 157 LEU CA 1 157 LEU C -170.00 -70.00 -108.75 -113.76 -119.85 . . 0 "[ . 1 . 2]"
45 . 1 163 ALA N 1 163 ALA CA 1 163 ALA C 1 164 SER N -70.00 -10.00 -36.09 -50.86 -26.79 . . 0 "[ . 1 . 2]"
46 . 1 164 SER N 1 164 SER CA 1 164 SER C 1 165 ALA N -70.00 -10.00 -47.62 -50.07 -51.89 . . 0 "[ . 1 . 2]"
47 . 1 165 ALA N 1 165 ALA CA 1 165 ALA C 1 166 ARG N -70.00 -10.00 -39.34 -46.05 -28.23 . . 0 "[ . 1 . 2]"
48 . 1 166 ARG N 1 166 ARG CA 1 166 ARG C 1 167 SER N -70.00 -10.00 -43.55 -47.90 -37.91 . . 0 "[ . 1 . 2]"
49 . 1 167 SER N 1 167 SER CA 1 167 SER C 1 168 TRP N -70.00 -10.00 -33.40 -40.67 -28.40 . . 0 "[ . 1 . 2]"
50 . 1 168 TRP N 1 168 TRP CA 1 168 TRP C 1 169 ALA N -70.00 -10.00 -51.72 -50.86 -50.95 . . 0 "[ . 1 . 2]"
51 . 1 169 ALA N 1 169 ALA CA 1 169 ALA C 1 170 GLY N -70.00 -10.00 -51.79 -47.62 -48.95 . . 0 "[ . 1 . 2]"
52 . 1 170 GLY N 1 170 GLY CA 1 170 GLY C 1 171 ALA N -70.00 -10.00 -40.71 -44.54 -36.77 . . 0 "[ . 1 . 2]"
53 . 1 171 ALA N 1 171 ALA CA 1 171 ALA C 1 172 ILE N -70.00 -10.00 -40.62 -40.37 -40.53 . . 0 "[ . 1 . 2]"
54 . 1 172 ILE N 1 172 ILE CA 1 172 ILE C 1 173 GLN N -70.00 -10.00 -23.81 -24.00 -24.28 . . 0 "[ . 1 . 2]"
55 . 1 173 GLN N 1 173 GLN CA 1 173 GLN C 1 174 ALA N -70.00 -10.00 -35.00 -55.53 -25.91 . . 0 "[ . 1 . 2]"
56 . 1 174 ALA N 1 174 ALA CA 1 174 ALA C 1 175 GLN N -70.00 -10.00 -44.72 -47.03 -47.34 . . 0 "[ . 1 . 2]"
57 . 1 8 ARG N 1 8 ARG CA 1 8 ARG C 1 9 THR N 70.00 170.00 139.77 133.98 130.25 . . 0 "[ . 1 . 2]"
58 . 1 9 THR N 1 9 THR CA 1 9 THR C 1 10 GLY N 70.00 170.00 153.30 138.12 168.44 . . 0 "[ . 1 . 2]"
59 . 1 12 LEU N 1 12 LEU CA 1 12 LEU C 1 13 GLU N 70.00 170.00 156.86 170.03 164.79 0.13 2 0 "[ . 1 . 2]"
60 . 1 13 GLU N 1 13 GLU CA 1 13 GLU C 1 14 LEU N 70.00 170.00 156.40 134.79 170.11 0.11 16 0 "[ . 1 . 2]"
61 . 1 14 LEU N 1 14 LEU CA 1 14 LEU C 1 15 ARG N 70.00 170.00 132.91 135.17 130.96 . . 0 "[ . 1 . 2]"
62 . 1 29 ARG N 1 29 ARG CA 1 29 ARG C 1 30 VAL N 70.00 170.00 128.32 110.76 147.13 . . 0 "[ . 1 . 2]"
63 . 1 30 VAL N 1 30 VAL CA 1 30 VAL C 1 31 LEU N 70.00 170.00 132.82 120.77 169.98 . . 0 "[ . 1 . 2]"
64 . 1 31 LEU N 1 31 LEU CA 1 31 LEU C 1 32 LEU N 70.00 170.00 128.97 115.53 143.34 . . 0 "[ . 1 . 2]"
65 . 1 32 LEU N 1 32 LEU CA 1 32 LEU C 1 33 SER N 70.00 170.00 120.40 101.28 92.78 . . 0 "[ . 1 . 2]"
66 . 1 33 SER N 1 33 SER CA 1 33 SER C 1 34 LEU N 70.00 170.00 87.59 77.43 98.42 . . 0 "[ . 1 . 2]"
67 . 1 39 LEU N 1 39 LEU CA 1 39 LEU C 1 40 THR N 70.00 170.00 113.27 106.58 104.63 . . 0 "[ . 1 . 2]"
68 . 1 40 THR N 1 40 THR CA 1 40 THR C 1 41 VAL N 70.00 170.00 133.76 129.65 128.41 . . 0 "[ . 1 . 2]"
69 . 1 41 VAL N 1 41 VAL CA 1 41 VAL C 1 42 SER N 70.00 170.00 158.62 159.01 158.59 . . 0 "[ . 1 . 2]"
70 . 1 121 LYS N 1 121 LYS CA 1 121 LYS C 1 122 HIS N 70.00 170.00 95.68 88.64 84.74 . . 0 "[ . 1 . 2]"
71 . 1 122 HIS N 1 122 HIS CA 1 122 HIS C 1 123 VAL N 70.00 170.00 121.44 138.91 135.62 . . 0 "[ . 1 . 2]"
72 . 1 123 VAL N 1 123 VAL CA 1 123 VAL C 1 124 SER N 70.00 170.00 127.95 120.87 120.77 . . 0 "[ . 1 . 2]"
73 . 1 129 TYR N 1 129 TYR CA 1 129 TYR C 1 130 VAL N 70.00 170.00 120.04 107.10 137.76 . . 0 "[ . 1 . 2]"
74 . 1 130 VAL N 1 130 VAL CA 1 130 VAL C 1 131 SER N 70.00 170.00 159.22 157.65 162.42 . . 0 "[ . 1 . 2]"
75 . 1 131 SER N 1 131 SER CA 1 131 SER C 1 132 ARG N 70.00 170.00 144.43 149.14 141.41 . . 0 "[ . 1 . 2]"
76 . 1 132 ARG N 1 132 ARG CA 1 132 ARG C 1 133 ARG N 70.00 170.00 102.30 84.04 139.72 . . 0 "[ . 1 . 2]"
77 . 1 144 LEU N 1 144 LEU CA 1 144 LEU C 1 145 GLU N 70.00 170.00 115.08 86.15 153.21 . . 0 "[ . 1 . 2]"
78 . 1 145 GLU N 1 145 GLU CA 1 145 GLU C 1 146 ILE N 70.00 170.00 132.58 128.71 126.49 . . 0 "[ . 1 . 2]"
79 . 1 146 ILE N 1 146 ILE CA 1 146 ILE C 1 147 CYS N 70.00 170.00 118.81 104.24 137.38 . . 0 "[ . 1 . 2]"
80 . 1 147 CYS N 1 147 CYS CA 1 147 CYS C 1 148 ALA N 70.00 170.00 134.85 117.83 162.07 . . 0 "[ . 1 . 2]"
81 . 1 153 ASP N 1 153 ASP CA 1 153 ASP C 1 154 ALA N 70.00 170.00 157.94 148.38 165.54 . . 0 "[ . 1 . 2]"
82 . 1 154 ALA N 1 154 ALA CA 1 154 ALA C 1 155 VAL N 70.00 170.00 92.33 91.66 90.93 . . 0 "[ . 1 . 2]"
83 . 1 155 VAL N 1 155 VAL CA 1 155 VAL C 1 156 PHE N 70.00 170.00 124.67 112.67 132.98 . . 0 "[ . 1 . 2]"
84 . 1 156 PHE N 1 156 PHE CA 1 156 PHE C 1 157 LEU N 70.00 170.00 99.32 83.18 117.35 . . 0 "[ . 1 . 2]"
stop_
save_
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