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 |
|
|
469509 |
1agt   |
cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1agt
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 79
_TA_constraint_stats_list.Viol_count 119
_TA_constraint_stats_list.Viol_total 1515.17
_TA_constraint_stats_list.Viol_max 2.19
_TA_constraint_stats_list.Viol_rms 0.29
_TA_constraint_stats_list.Viol_average_all_restraints 0.07
_TA_constraint_stats_list.Viol_average_violations_only 0.75
_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 GLY CA 1 1 GLY C 1 2 VAL N 1 2 VAL CA 170.00 -170.00 -179.51 179.87 178.93 . . 0 "[ . 1 . ]"
2 . 1 2 VAL CA 1 2 VAL C 1 3 PRO N 1 3 PRO CA 170.00 -170.00 -176.64 179.16 176.95 . . 0 "[ . 1 . ]"
3 . 1 3 PRO CA 1 3 PRO C 1 4 ILE N 1 4 ILE CA 170.00 -170.00 170.79 169.45 174.63 0.55 5 0 "[ . 1 . ]"
4 . 1 4 ILE CA 1 4 ILE C 1 5 ASN N 1 5 ASN CA 170.00 -170.00 -177.37 -177.13 -177.55 . . 0 "[ . 1 . ]"
5 . 1 5 ASN CA 1 5 ASN C 1 6 VAL N 1 6 VAL CA 170.00 -170.00 -177.34 -179.12 -175.13 . . 0 "[ . 1 . ]"
6 . 1 6 VAL CA 1 6 VAL C 1 7 SER N 1 7 SER CA 170.00 -170.00 -177.58 178.71 -173.66 . . 0 "[ . 1 . ]"
7 . 1 7 SER CA 1 7 SER C 1 8 CYS N 1 8 CYS CA 170.00 -170.00 -173.12 -173.22 -174.00 0.04 15 0 "[ . 1 . ]"
8 . 1 8 CYS CA 1 8 CYS C 1 9 THR N 1 9 THR CA 170.00 -170.00 168.44 168.24 168.00 2.09 17 0 "[ . 1 . ]"
9 . 1 9 THR CA 1 9 THR C 1 10 GLY N 1 10 GLY CA 170.00 -170.00 -175.81 -169.94 169.78 0.46 15 0 "[ . 1 . ]"
10 . 1 10 GLY CA 1 10 GLY C 1 11 SER N 1 11 SER CA 170.00 -170.00 176.54 174.73 178.44 . . 0 "[ . 1 . ]"
11 . 1 11 SER CA 1 11 SER C 1 12 PRO N 1 12 PRO CA 170.00 -170.00 173.90 171.23 -179.40 . . 0 "[ . 1 . ]"
12 . 1 12 PRO CA 1 12 PRO C 1 13 GLN N 1 13 GLN CA 170.00 -170.00 174.84 171.35 177.56 . . 0 "[ . 1 . ]"
13 . 1 13 GLN CA 1 13 GLN C 1 14 CYS N 1 14 CYS CA 170.00 -170.00 177.69 171.53 -178.71 . . 0 "[ . 1 . ]"
14 . 1 14 CYS CA 1 14 CYS C 1 15 ILE N 1 15 ILE CA 170.00 -170.00 -176.40 -176.50 -177.13 . . 0 "[ . 1 . ]"
15 . 1 15 ILE CA 1 15 ILE C 1 16 LYS N 1 16 LYS CA 170.00 -170.00 176.82 177.33 176.97 . . 0 "[ . 1 . ]"
16 . 1 16 LYS CA 1 16 LYS C 1 17 PRO N 1 17 PRO CA 170.00 -170.00 170.78 171.23 171.08 0.21 13 0 "[ . 1 . ]"
17 . 1 17 PRO CA 1 17 PRO C 1 18 CYS N 1 18 CYS CA 170.00 -170.00 171.92 169.91 175.27 0.09 4 0 "[ . 1 . ]"
18 . 1 18 CYS CA 1 18 CYS C 1 19 LYS N 1 19 LYS CA 170.00 -170.00 175.72 178.34 176.79 . . 0 "[ . 1 . ]"
19 . 1 19 LYS CA 1 19 LYS C 1 20 ASP N 1 20 ASP CA 170.00 -170.00 174.17 171.49 176.86 . . 0 "[ . 1 . ]"
20 . 1 20 ASP CA 1 20 ASP C 1 21 ALA N 1 21 ALA CA 170.00 -170.00 171.36 170.00 173.62 0.00 3 0 "[ . 1 . ]"
21 . 1 21 ALA CA 1 21 ALA C 1 22 GLY N 1 22 GLY CA 170.00 -170.00 177.64 174.81 -179.68 . . 0 "[ . 1 . ]"
22 . 1 22 GLY CA 1 22 GLY C 1 23 MET N 1 23 MET CA 170.00 -170.00 -174.49 -179.20 -171.10 . . 0 "[ . 1 . ]"
23 . 1 23 MET CA 1 23 MET C 1 24 ARG N 1 24 ARG CA 170.00 -170.00 -176.63 174.58 -169.92 0.08 5 0 "[ . 1 . ]"
24 . 1 24 ARG CA 1 24 ARG C 1 25 PHE N 1 25 PHE CA 170.00 -170.00 -173.11 -178.32 -169.75 0.25 16 0 "[ . 1 . ]"
25 . 1 25 PHE CA 1 25 PHE C 1 26 GLY N 1 26 GLY CA 170.00 -170.00 175.01 170.03 178.68 . . 0 "[ . 1 . ]"
26 . 1 26 GLY CA 1 26 GLY C 1 27 LYS N 1 27 LYS CA 170.00 -170.00 -179.64 -179.48 178.41 . . 0 "[ . 1 . ]"
27 . 1 27 LYS CA 1 27 LYS C 1 28 CYS N 1 28 CYS CA 170.00 -170.00 -172.35 -171.19 -172.53 0.01 6 0 "[ . 1 . ]"
28 . 1 28 CYS CA 1 28 CYS C 1 29 MET N 1 29 MET CA 170.00 -170.00 169.29 169.23 169.18 0.92 10 0 "[ . 1 . ]"
29 . 1 29 MET CA 1 29 MET C 1 30 ASN N 1 30 ASN CA 170.00 -170.00 -171.69 -171.69 -172.01 . . 0 "[ . 1 . ]"
30 . 1 30 ASN CA 1 30 ASN C 1 31 ARG N 1 31 ARG CA 170.00 -170.00 -172.44 -173.87 -174.33 0.56 6 0 "[ . 1 . ]"
31 . 1 31 ARG CA 1 31 ARG C 1 32 LYS N 1 32 LYS CA 170.00 -170.00 -172.74 -172.60 -173.34 0.01 7 0 "[ . 1 . ]"
32 . 1 32 LYS CA 1 32 LYS C 1 33 CYS N 1 33 CYS CA 170.00 -170.00 179.98 176.75 -177.46 . . 0 "[ . 1 . ]"
33 . 1 33 CYS CA 1 33 CYS C 1 34 HIS N 1 34 HIS CA 170.00 -170.00 172.55 175.52 174.89 0.07 16 0 "[ . 1 . ]"
34 . 1 34 HIS CA 1 34 HIS C 1 35 CYS N 1 35 CYS CA 170.00 -170.00 -179.68 -176.54 -179.05 . . 0 "[ . 1 . ]"
35 . 1 35 CYS CA 1 35 CYS C 1 36 THR N 1 36 THR CA 170.00 -170.00 177.37 175.74 175.28 . . 0 "[ . 1 . ]"
36 . 1 36 THR CA 1 36 THR C 1 37 PRO N 1 37 PRO CA 170.00 -170.00 -173.25 -170.29 -172.00 0.27 12 0 "[ . 1 . ]"
37 . 1 37 PRO CA 1 37 PRO C 1 38 LYS N 1 38 LYS CA 170.00 -170.00 -179.39 -175.28 -175.80 . . 0 "[ . 1 . ]"
38 . 1 5 ASN N 1 5 ASN CA 1 5 ASN CB 1 5 ASN CG 30.00 90.00 60.95 61.52 61.23 . . 0 "[ . 1 . ]"
39 . 1 8 CYS N 1 8 CYS CA 1 8 CYS CB 1 8 CYS SG -90.00 -30.00 -57.91 -57.83 -58.47 . . 0 "[ . 1 . ]"
40 . 1 9 THR N 1 9 THR CA 1 9 THR CB 1 9 THR CG2 30.00 90.00 60.16 56.22 70.25 . . 0 "[ . 1 . ]"
41 . 1 13 GLN N 1 13 GLN CA 1 13 GLN CB 1 13 GLN CG -90.00 -30.00 -66.95 -80.82 -62.18 . . 0 "[ . 1 . ]"
42 . 1 14 CYS N 1 14 CYS CA 1 14 CYS CB 1 14 CYS SG -90.00 -30.00 -57.24 -63.45 -51.94 . . 0 "[ . 1 . ]"
43 . 1 18 CYS N 1 18 CYS CA 1 18 CYS CB 1 18 CYS SG -90.00 -30.00 -67.64 -75.04 -60.99 . . 0 "[ . 1 . ]"
44 . 1 23 MET N 1 23 MET CA 1 23 MET CB 1 23 MET CG -90.00 -30.00 -63.01 -69.17 -48.50 . . 0 "[ . 1 . ]"
45 . 1 25 PHE N 1 25 PHE CA 1 25 PHE CB 1 25 PHE CG -90.00 -30.00 -58.48 -61.36 -55.01 . . 0 "[ . 1 . ]"
46 . 1 28 CYS N 1 28 CYS CA 1 28 CYS CB 1 28 CYS SG 150.00 -150.00 -159.60 -165.08 -153.75 . . 0 "[ . 1 . ]"
47 . 1 29 MET N 1 29 MET CA 1 29 MET CB 1 29 MET CG -90.00 -30.00 -68.69 -65.50 -66.95 . . 0 "[ . 1 . ]"
48 . 1 30 ASN N 1 30 ASN CA 1 30 ASN CB 1 30 ASN CG -90.00 -30.00 -67.84 -69.10 -66.71 . . 0 "[ . 1 . ]"
49 . 1 31 ARG N 1 31 ARG CA 1 31 ARG CB 1 31 ARG CG -90.00 -30.00 -60.33 -55.90 -58.81 . . 0 "[ . 1 . ]"
50 . 1 32 LYS N 1 32 LYS CA 1 32 LYS CB 1 32 LYS CG -90.00 -30.00 -71.24 -72.91 -73.34 . . 0 "[ . 1 . ]"
51 . 1 33 CYS N 1 33 CYS CA 1 33 CYS CB 1 33 CYS SG -90.00 -30.00 -73.02 -73.10 -74.01 . . 0 "[ . 1 . ]"
52 . 1 34 HIS N 1 34 HIS CA 1 34 HIS CB 1 34 HIS CG -90.00 -30.00 -77.31 -69.28 -71.48 . . 0 "[ . 1 . ]"
53 . 1 35 CYS N 1 35 CYS CA 1 35 CYS CB 1 35 CYS SG -90.00 -30.00 -61.98 -59.12 -59.71 . . 0 "[ . 1 . ]"
54 . 1 4 ILE H 1 4 ILE N 1 4 ILE CA 1 4 ILE HA 135.40 -135.40 179.18 155.54 -167.25 . . 0 "[ . 1 . ]"
55 . 1 5 ASN H 1 5 ASN N 1 5 ASN CA 1 5 ASN HA 122.10 31.10 -139.37 -139.09 -140.05 . . 0 "[ . 1 . ]"
56 . 1 6 VAL H 1 6 VAL N 1 6 VAL CA 1 6 VAL HA 136.20 -136.20 154.45 152.79 156.59 . . 0 "[ . 1 . ]"
57 . 1 7 SER H 1 7 SER N 1 7 SER CA 1 7 SER HA 119.30 36.50 -136.25 -144.62 -127.72 . . 0 "[ . 1 . ]"
58 . 1 8 CYS H 1 8 CYS N 1 8 CYS CA 1 8 CYS HA 130.80 -130.80 -139.89 -137.93 -138.50 . . 0 "[ . 1 . ]"
59 . 1 9 THR H 1 9 THR N 1 9 THR CA 1 9 THR HA 152.70 -152.70 160.51 151.11 -173.38 1.59 12 0 "[ . 1 . ]"
60 . 1 13 GLN H 1 13 GLN N 1 13 GLN CA 1 13 GLN HA 116.30 41.20 -124.37 -128.48 -120.65 . . 0 "[ . 1 . ]"
61 . 1 14 CYS H 1 14 CYS N 1 14 CYS CA 1 14 CYS HA 127.20 15.30 -134.90 -148.56 -131.76 . . 0 "[ . 1 . ]"
62 . 1 15 ILE H 1 15 ILE N 1 15 ILE CA 1 15 ILE HA -137.10 137.10 -116.87 -114.36 -115.58 . . 0 "[ . 1 . ]"
63 . 1 16 LYS H 1 16 LYS N 1 16 LYS CA 1 16 LYS HA -140.70 140.70 -132.06 -133.12 -134.29 . . 0 "[ . 1 . ]"
64 . 1 19 LYS H 1 19 LYS N 1 19 LYS CA 1 19 LYS HA -141.40 141.40 -124.11 -126.50 -121.09 . . 0 "[ . 1 . ]"
65 . 1 20 ASP H 1 20 ASP N 1 20 ASP CA 1 20 ASP HA -135.60 135.60 -125.64 -135.35 -119.63 . . 0 "[ . 1 . ]"
66 . 1 21 ALA H 1 21 ALA N 1 21 ALA CA 1 21 ALA HA 127.90 -127.90 -134.01 -131.79 -133.13 . . 0 "[ . 1 . ]"
67 . 1 23 MET H 1 23 MET N 1 23 MET CA 1 23 MET HA 136.20 -136.20 164.67 154.47 172.20 . . 0 "[ . 1 . ]"
68 . 1 24 ARG H 1 24 ARG N 1 24 ARG CA 1 24 ARG HA 134.70 -134.70 -151.49 -166.84 -142.00 . . 0 "[ . 1 . ]"
69 . 1 25 PHE H 1 25 PHE N 1 25 PHE CA 1 25 PHE HA 129.40 -129.40 -166.64 -170.64 -172.55 . . 0 "[ . 1 . ]"
70 . 1 27 LYS H 1 27 LYS N 1 27 LYS CA 1 27 LYS HA 137.80 -137.80 -174.48 173.98 -165.42 . . 0 "[ . 1 . ]"
71 . 1 28 CYS H 1 28 CYS N 1 28 CYS CA 1 28 CYS HA 137.00 -137.00 -149.35 -151.05 -152.13 . . 0 "[ . 1 . ]"
72 . 1 29 MET H 1 29 MET N 1 29 MET CA 1 29 MET HA 138.70 -138.70 -157.86 -161.72 -152.80 . . 0 "[ . 1 . ]"
73 . 1 30 ASN H 1 30 ASN N 1 30 ASN CA 1 30 ASN HA 127.90 -127.90 -126.16 -126.09 -126.14 2.19 10 0 "[ . 1 . ]"
74 . 1 31 ARG H 1 31 ARG N 1 31 ARG CA 1 31 ARG HA 122.80 29.60 1.61 -5.71 10.00 . . 0 "[ . 1 . ]"
75 . 1 32 LYS H 1 32 LYS N 1 32 LYS CA 1 32 LYS HA 139.50 -139.50 161.83 160.88 158.16 . . 0 "[ . 1 . ]"
76 . 1 33 CYS H 1 33 CYS N 1 33 CYS CA 1 33 CYS HA -145.00 145.00 -118.65 -125.90 -111.65 . . 0 "[ . 1 . ]"
77 . 1 34 HIS H 1 34 HIS N 1 34 HIS CA 1 34 HIS HA 140.40 -140.40 167.85 165.84 164.78 . . 0 "[ . 1 . ]"
78 . 1 36 THR H 1 36 THR N 1 36 THR CA 1 36 THR HA 140.40 -140.40 -163.89 -163.89 -166.69 . . 0 "[ . 1 . ]"
79 . 1 38 LYS H 1 38 LYS N 1 38 LYS CA 1 38 LYS HA 140.40 -140.40 -148.96 -143.57 -143.67 0.27 10 0 "[ . 1 . ]"
stop_
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