NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
374973 |
1esk   |
cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1esk
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 99
_TA_constraint_stats_list.Viol_count 215
_TA_constraint_stats_list.Viol_total 1924.64
_TA_constraint_stats_list.Viol_max 7.08
_TA_constraint_stats_list.Viol_rms 0.74
_TA_constraint_stats_list.Viol_average_all_restraints 0.24
_TA_constraint_stats_list.Viol_average_violations_only 0.99
_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 1 ASN CA 1 1 ASN C 1 2 VAL N 1 2 VAL CA 170.00 -170.00 172.58 169.78 169.22 0.78 1 0 "[ . ]"
2 . 1 1 ASN O 1 1 ASN C 1 2 VAL N 1 2 VAL H 170.00 -170.00 177.23 -179.82 177.02 . . 0 "[ . ]"
3 . 1 2 VAL CA 1 2 VAL C 1 3 LYS N 1 3 LYS CA 170.00 -170.00 168.65 167.29 169.38 2.71 4 0 "[ . ]"
4 . 1 2 VAL O 1 2 VAL C 1 3 LYS N 1 3 LYS H 170.00 -170.00 179.31 172.77 -178.21 . . 0 "[ . ]"
5 . 1 3 LYS CA 1 3 LYS C 1 4 CYS N 1 4 CYS CA 170.00 -170.00 -171.09 -173.76 -169.41 0.59 4 0 "[ . ]"
6 . 1 3 LYS O 1 3 LYS C 1 4 CYS N 1 4 CYS H 170.00 -170.00 -178.59 179.94 -176.74 . . 0 "[ . ]"
7 . 1 3 LYS N 1 3 LYS CA 1 3 LYS CB 1 3 LYS CG 0.00 120.00 83.52 70.90 94.34 . . 0 "[ . ]"
8 . 1 4 CYS N 1 4 CYS CA 1 4 CYS CB 1 4 CYS SG 120.00 -120.00 175.38 168.01 -178.04 . . 0 "[ . ]"
9 . 1 4 CYS CA 1 4 CYS C 1 5 PHE N 1 5 PHE CA 170.00 -170.00 179.76 175.48 -177.30 . . 0 "[ . ]"
10 . 1 4 CYS O 1 4 CYS C 1 5 PHE N 1 5 PHE H 170.00 -170.00 176.66 170.33 -176.54 . . 0 "[ . ]"
11 . 1 5 PHE CA 1 5 PHE C 1 6 ASN N 1 6 ASN CA 170.00 -170.00 172.05 169.53 -179.71 0.47 7 0 "[ . ]"
12 . 1 5 PHE O 1 5 PHE C 1 6 ASN N 1 6 ASN H 170.00 -170.00 179.84 178.78 178.12 . . 0 "[ . ]"
13 . 1 6 ASN CA 1 6 ASN C 1 7 CYS N 1 7 CYS CA 170.00 -170.00 -176.57 175.02 -169.40 0.60 3 0 "[ . ]"
14 . 1 6 ASN O 1 6 ASN C 1 7 CYS N 1 7 CYS H 170.00 -170.00 -178.14 179.35 177.02 . . 0 "[ . ]"
15 . 1 7 CYS CA 1 7 CYS C 1 8 GLY N 1 8 GLY CA 170.00 -170.00 -176.04 -177.61 -179.89 0.94 6 0 "[ . ]"
16 . 1 7 CYS O 1 7 CYS C 1 8 GLY N 1 8 GLY H 170.00 -170.00 -173.90 -173.54 -174.98 . . 0 "[ . ]"
17 . 1 7 CYS N 1 7 CYS CA 1 7 CYS CB 1 7 CYS SG 0.00 120.00 79.02 78.76 76.79 . . 0 "[ . ]"
18 . 1 8 GLY CA 1 8 GLY C 1 9 LYS N 1 9 LYS CA 170.00 -170.00 168.08 167.00 169.59 3.00 6 0 "[ . ]"
19 . 1 8 GLY O 1 8 GLY C 1 9 LYS N 1 9 LYS H 170.00 -170.00 177.73 177.78 177.27 . . 0 "[ . ]"
20 . 1 9 LYS CA 1 9 LYS C 1 10 GLU N 1 10 GLU CA 170.00 -170.00 -170.10 -170.37 -173.06 1.06 6 0 "[ . ]"
21 . 1 9 LYS O 1 9 LYS C 1 10 GLU N 1 10 GLU H 170.00 -170.00 -177.14 -179.16 -179.38 0.10 4 0 "[ . ]"
22 . 1 10 GLU CA 1 10 GLU C 1 11 GLY N 1 11 GLY CA 170.00 -170.00 174.51 174.53 173.79 . . 0 "[ . ]"
23 . 1 10 GLU O 1 10 GLU C 1 11 GLY N 1 11 GLY H 170.00 -170.00 173.80 170.29 174.96 . . 0 "[ . ]"
24 . 1 10 GLU N 1 10 GLU CA 1 10 GLU CB 1 10 GLU CG -120.00 0.00 -62.71 -60.70 -64.68 . . 0 "[ . ]"
25 . 1 11 GLY CA 1 11 GLY C 1 12 HIS N 1 12 HIS CA 170.00 -170.00 172.32 170.81 169.99 0.01 1 0 "[ . ]"
26 . 1 11 GLY O 1 11 GLY C 1 12 HIS N 1 12 HIS H 170.00 -170.00 -177.56 -177.96 -178.18 . . 0 "[ . ]"
27 . 1 12 HIS CA 1 12 HIS C 1 13 THR N 1 13 THR CA 170.00 -170.00 -179.26 -178.23 -179.92 . . 0 "[ . ]"
28 . 1 12 HIS O 1 12 HIS C 1 13 THR N 1 13 THR H 170.00 -170.00 178.28 179.30 177.97 . . 0 "[ . ]"
29 . 1 12 HIS C 1 12 HIS CA 1 12 HIS CB 1 12 HIS CG -65.00 -55.00 -52.85 -52.68 -52.93 2.95 7 0 "[ . ]"
30 . 1 12 HIS CA 1 12 HIS CB 1 12 HIS CG 1 12 HIS CD2 80.00 90.00 95.53 94.27 97.08 7.08 7 6 "[*-* .*+* ]"
31 . 1 13 THR CA 1 13 THR C 1 14 ALA N 1 14 ALA CA 170.00 -170.00 170.52 169.85 173.25 0.15 7 0 "[ . ]"
32 . 1 13 THR O 1 13 THR C 1 14 ALA N 1 14 ALA H 170.00 -170.00 -179.03 -179.66 -177.95 . . 0 "[ . ]"
33 . 1 14 ALA CA 1 14 ALA C 1 15 ARG N 1 15 ARG CA 170.00 -170.00 176.93 -178.55 178.74 . . 0 "[ . ]"
34 . 1 14 ALA O 1 14 ALA C 1 15 ARG N 1 15 ARG H 170.00 -170.00 -176.71 -172.83 -174.80 . . 0 "[ . ]"
35 . 1 15 ARG CA 1 15 ARG C 1 16 ASN N 1 16 ASN CA 170.00 -170.00 -178.52 177.42 174.57 . . 0 "[ . ]"
36 . 1 15 ARG O 1 15 ARG C 1 16 ASN N 1 16 ASN H 170.00 -170.00 -179.06 179.75 -177.21 . . 0 "[ . ]"
37 . 1 16 ASN CA 1 16 ASN C 1 17 CYS N 1 17 CYS CA 170.00 -170.00 -171.00 -169.94 -171.55 0.39 5 0 "[ . ]"
38 . 1 16 ASN O 1 16 ASN C 1 17 CYS N 1 17 CYS H 170.00 -170.00 -179.93 178.85 -179.00 . . 0 "[ . ]"
39 . 1 17 CYS CA 1 17 CYS C 1 18 ARG N 1 18 ARG CA 170.00 -170.00 170.30 169.16 172.21 0.84 6 0 "[ . ]"
40 . 1 17 CYS O 1 17 CYS C 1 18 ARG N 1 18 ARG H 170.00 -170.00 178.65 176.69 179.33 . . 0 "[ . ]"
41 . 1 17 CYS N 1 17 CYS CA 1 17 CYS CB 1 17 CYS SG 120.00 -120.00 -162.83 -171.53 -154.10 . . 0 "[ . ]"
42 . 1 18 ARG CA 1 18 ARG C 1 19 ALA N 1 19 ALA CA 170.00 -170.00 173.81 173.35 173.35 0.15 8 0 "[ . ]"
43 . 1 18 ARG O 1 18 ARG C 1 19 ALA N 1 19 ALA H 170.00 -170.00 179.06 179.19 179.19 . . 0 "[ . ]"
44 . 1 19 ALA CA 1 19 ALA C 1 20 PRO N 1 20 PRO CA 170.00 -170.00 -168.48 -169.40 -167.22 2.78 8 0 "[ . ]"
45 . 1 20 PRO CA 1 20 PRO C 1 21 ARG N 1 21 ARG CA 170.00 -170.00 -168.99 -169.54 -168.42 1.58 3 0 "[ . ]"
46 . 1 20 PRO O 1 20 PRO C 1 21 ARG N 1 21 ARG H 170.00 -170.00 178.33 170.05 -177.41 . . 0 "[ . ]"
47 . 1 20 PRO C 1 21 ARG N 1 21 ARG CA 1 21 ARG C -150.00 -90.00 -87.99 -87.94 -87.95 2.54 3 0 "[ . ]"
48 . 1 21 ARG CA 1 21 ARG C 1 22 LYS N 1 22 LYS CA 170.00 -170.00 -169.44 -171.50 -168.14 1.86 3 0 "[ . ]"
49 . 1 21 ARG O 1 21 ARG C 1 22 LYS N 1 22 LYS H 170.00 -170.00 -176.28 -178.27 -179.13 . . 0 "[ . ]"
50 . 1 21 ARG C 1 22 LYS N 1 22 LYS CA 1 22 LYS C -150.00 -90.00 -90.94 -91.27 -94.11 0.62 3 0 "[ . ]"
51 . 1 22 LYS CA 1 22 LYS C 1 23 LYS N 1 23 LYS CA 170.00 -170.00 -173.57 179.25 -169.20 0.80 7 0 "[ . ]"
52 . 1 22 LYS O 1 22 LYS C 1 23 LYS N 1 23 LYS H 170.00 -170.00 -178.62 -171.29 -178.24 . . 0 "[ . ]"
53 . 1 22 LYS C 1 23 LYS N 1 23 LYS CA 1 23 LYS C -150.00 -90.00 -94.32 -136.07 -89.18 0.82 8 0 "[ . ]"
54 . 1 23 LYS CA 1 23 LYS C 1 24 GLY N 1 24 GLY CA 170.00 -170.00 174.16 175.16 171.39 0.76 5 0 "[ . ]"
55 . 1 23 LYS O 1 23 LYS C 1 24 GLY N 1 24 GLY H 170.00 -170.00 178.88 179.82 177.24 . . 0 "[ . ]"
56 . 1 24 GLY CA 1 24 GLY C 1 25 CYS N 1 25 CYS CA 170.00 -170.00 176.09 175.83 174.69 . . 0 "[ . ]"
57 . 1 24 GLY O 1 24 GLY C 1 25 CYS N 1 25 CYS H 170.00 -170.00 179.98 176.58 -177.24 . . 0 "[ . ]"
58 . 1 25 CYS CA 1 25 CYS C 1 26 TRP N 1 26 TRP CA 170.00 -170.00 175.93 169.73 -177.76 0.27 8 0 "[ . ]"
59 . 1 25 CYS O 1 25 CYS C 1 26 TRP N 1 26 TRP H 170.00 -170.00 179.39 175.26 -177.53 . . 0 "[ . ]"
60 . 1 25 CYS N 1 25 CYS CA 1 25 CYS CB 1 25 CYS SG 120.00 -120.00 -154.79 -165.53 -148.40 . . 0 "[ . ]"
61 . 1 26 TRP CA 1 26 TRP C 1 27 LYS N 1 27 LYS CA 170.00 -170.00 -169.52 -170.94 -168.97 1.03 9 0 "[ . ]"
62 . 1 26 TRP O 1 26 TRP C 1 27 LYS N 1 27 LYS H 170.00 -170.00 -176.09 -177.73 177.18 . . 0 "[ . ]"
63 . 1 27 LYS CA 1 27 LYS C 1 28 CYS N 1 28 CYS CA 170.00 -170.00 -168.85 -169.74 -168.20 1.80 4 0 "[ . ]"
64 . 1 27 LYS O 1 27 LYS C 1 28 CYS N 1 28 CYS H 170.00 -170.00 -170.50 -173.55 -169.80 0.20 4 0 "[ . ]"
65 . 1 28 CYS CA 1 28 CYS C 1 29 GLY N 1 29 GLY CA 170.00 -170.00 169.36 169.81 169.55 0.94 4 0 "[ . ]"
66 . 1 28 CYS O 1 28 CYS C 1 29 GLY N 1 29 GLY H 170.00 -170.00 174.58 175.37 174.61 . . 0 "[ . ]"
67 . 1 28 CYS N 1 28 CYS CA 1 28 CYS CB 1 28 CYS SG 0.00 120.00 98.76 105.71 101.62 . . 0 "[ . ]"
68 . 1 29 GLY CA 1 29 GLY C 1 30 LYS N 1 30 LYS CA 170.00 -170.00 175.70 -169.99 176.33 0.17 8 0 "[ . ]"
69 . 1 29 GLY O 1 29 GLY C 1 30 LYS N 1 30 LYS H 170.00 -170.00 -176.43 -174.56 -176.86 0.04 8 0 "[ . ]"
70 . 1 30 LYS CA 1 30 LYS C 1 31 GLU N 1 31 GLU CA 170.00 -170.00 -176.66 -170.51 -175.47 0.16 4 0 "[ . ]"
71 . 1 30 LYS O 1 30 LYS C 1 31 GLU N 1 31 GLU H 170.00 -170.00 -177.74 -174.20 -177.56 0.09 2 0 "[ . ]"
72 . 1 31 GLU CA 1 31 GLU C 1 32 GLY N 1 32 GLY CA 170.00 -170.00 169.88 169.43 171.52 0.57 8 0 "[ . ]"
73 . 1 31 GLU O 1 31 GLU C 1 32 GLY N 1 32 GLY H 170.00 -170.00 177.91 175.09 -179.58 . . 0 "[ . ]"
74 . 1 31 GLU N 1 31 GLU CA 1 31 GLU CB 1 31 GLU CG 0.00 120.00 64.67 60.46 73.69 . . 0 "[ . ]"
75 . 1 32 GLY CA 1 32 GLY C 1 33 HIS N 1 33 HIS CA 170.00 -170.00 178.00 168.95 -172.90 1.05 8 0 "[ . ]"
76 . 1 32 GLY O 1 32 GLY C 1 33 HIS N 1 33 HIS H 170.00 -170.00 -178.72 -178.91 -179.33 . . 0 "[ . ]"
77 . 1 33 HIS CA 1 33 HIS C 1 34 GLN N 1 34 GLN CA 170.00 -170.00 175.35 174.80 173.53 . . 0 "[ . ]"
78 . 1 33 HIS O 1 33 HIS C 1 34 GLN N 1 34 GLN H 170.00 -170.00 -176.79 -177.41 -178.65 . . 0 "[ . ]"
79 . 1 33 HIS C 1 33 HIS CA 1 33 HIS CB 1 33 HIS CG -65.00 -55.00 -62.44 -60.80 -62.05 0.39 9 0 "[ . ]"
80 . 1 33 HIS CA 1 33 HIS CB 1 33 HIS CG 1 33 HIS CD2 80.00 90.00 82.64 78.61 85.52 1.39 9 0 "[ . ]"
81 . 1 34 GLN CA 1 34 GLN C 1 35 MET N 1 35 MET CA 170.00 -170.00 -172.36 -173.97 -169.71 0.29 1 0 "[ . ]"
82 . 1 34 GLN O 1 34 GLN C 1 35 MET N 1 35 MET H 170.00 -170.00 -171.09 -169.89 -169.91 0.11 2 0 "[ . ]"
83 . 1 35 MET CA 1 35 MET C 1 36 LYS N 1 36 LYS CA 170.00 -170.00 175.23 175.19 174.12 . . 0 "[ . ]"
84 . 1 35 MET O 1 35 MET C 1 36 LYS N 1 36 LYS H 170.00 -170.00 178.86 179.80 178.59 . . 0 "[ . ]"
85 . 1 36 LYS CA 1 36 LYS C 1 37 ASP N 1 37 ASP CA 170.00 -170.00 -176.60 -176.35 -176.92 . . 0 "[ . ]"
86 . 1 36 LYS O 1 36 LYS C 1 37 ASP N 1 37 ASP H 170.00 -170.00 179.61 -179.78 179.84 . . 0 "[ . ]"
87 . 1 36 LYS N 1 36 LYS CA 1 36 LYS CB 1 36 LYS CG -120.00 0.00 -43.26 -57.67 -37.14 . . 0 "[ . ]"
88 . 1 37 ASP CA 1 37 ASP C 1 38 CYS N 1 38 CYS CA 170.00 -170.00 -169.26 -169.19 -169.31 1.43 9 0 "[ . ]"
89 . 1 37 ASP O 1 37 ASP C 1 38 CYS N 1 38 CYS H 170.00 -170.00 -178.59 179.86 -177.40 . . 0 "[ . ]"
90 . 1 37 ASP N 1 37 ASP CA 1 37 ASP CB 1 37 ASP CG -120.00 0.00 -74.72 -70.89 -74.21 . . 0 "[ . ]"
91 . 1 38 CYS CA 1 38 CYS C 1 39 THR N 1 39 THR CA 170.00 -170.00 173.13 -178.56 177.26 2.94 9 0 "[ . ]"
92 . 1 38 CYS O 1 38 CYS C 1 39 THR N 1 39 THR H 170.00 -170.00 177.73 -179.81 178.84 0.04 9 0 "[ . ]"
93 . 1 38 CYS N 1 38 CYS CA 1 38 CYS CB 1 38 CYS SG 120.00 -120.00 -169.70 -170.00 -172.24 . . 0 "[ . ]"
94 . 1 39 THR CA 1 39 THR C 1 40 GLU N 1 40 GLU CA 170.00 -170.00 177.50 169.22 -172.14 0.78 8 0 "[ . ]"
95 . 1 39 THR O 1 39 THR C 1 40 GLU N 1 40 GLU H 170.00 -170.00 178.20 -179.78 176.66 0.30 8 0 "[ . ]"
96 . 1 40 GLU CA 1 40 GLU C 1 41 ARG N 1 41 ARG CA 170.00 -170.00 176.83 176.51 174.35 0.37 4 0 "[ . ]"
97 . 1 40 GLU O 1 40 GLU C 1 41 ARG N 1 41 ARG H 170.00 -170.00 177.54 172.00 -178.29 . . 0 "[ . ]"
98 . 1 41 ARG CA 1 41 ARG C 1 42 GLN N 1 42 GLN CA 170.00 -170.00 -177.39 176.53 -169.89 0.11 4 0 "[ . ]"
99 . 1 41 ARG O 1 41 ARG C 1 42 GLN N 1 42 GLN H 170.00 -170.00 -179.49 178.29 -176.09 . . 0 "[ . ]"
stop_
save_
Contact the webmaster for help, if required. Sunday, April 28, 2024 11:24:33 PM GMT (wattos1)