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 |
|
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372744 |
1dft   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1dft
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 80
_Distance_constraint_stats_list.Viol_count 23
_Distance_constraint_stats_list.Viol_total 10.406
_Distance_constraint_stats_list.Viol_max 2.027
_Distance_constraint_stats_list.Viol_rms 0.3248
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1301
_Distance_constraint_stats_list.Viol_average_violations_only 0.4524
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 MET 0.281 0.281 1 0 "[ ]"
1 2 ASP 0.044 0.044 1 0 "[ ]"
1 3 PRO 0.325 0.281 1 0 "[ ]"
1 4 ASN 0.377 0.228 1 0 "[ ]"
1 5 CYS 0.000 0.000 . 0 "[ ]"
1 6 SER 0.250 0.250 1 0 "[ ]"
1 8 SER 0.000 0.000 . 0 "[ ]"
1 9 THR 0.000 0.000 . 0 "[ ]"
1 11 GLY 0.000 0.000 . 0 "[ ]"
1 12 SER 0.000 0.000 . 0 "[ ]"
1 14 THR 0.499 0.499 1 0 "[ ]"
1 15 CYS 0.499 0.499 1 0 "[ ]"
1 16 THR 1.152 1.152 1 1 [+]
1 17 SER 0.721 0.721 1 1 [+]
1 18 SER 2.733 1.152 1 1 [+]
1 19 CYS 0.209 0.209 1 0 "[ ]"
1 20 ALA 0.658 0.368 1 0 "[ ]"
1 21 CYS 1.517 0.874 1 1 [+]
1 22 LYS 0.283 0.224 1 0 "[ ]"
1 23 ASN 3.225 2.027 1 1 [+]
1 24 CYS 0.059 0.059 1 0 "[ ]"
1 25 LYS 0.000 0.000 . 0 "[ ]"
1 26 CYS 0.000 0.000 . 0 "[ ]"
1 27 THR 1.465 1.196 1 1 [+]
1 28 SER 0.000 0.000 . 0 "[ ]"
1 29 CYS 3.871 2.027 1 1 [+]
1 30 LYS 0.160 0.160 1 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 MET N 1 2 ASP QB 1.800 . 4.900 4.803 4.803 4.803 . 0 0 "[ ]" 1
2 1 1 MET N 1 3 PRO QG 1.800 . 4.900 5.181 5.181 5.181 0.281 1 0 "[ ]" 1
3 1 2 ASP HA 1 3 PRO QD 1.800 . 2.800 2.552 2.552 2.552 . 0 0 "[ ]" 1
4 1 2 ASP HA 1 3 PRO QG 1.800 . 4.400 4.444 4.444 4.444 0.044 1 0 "[ ]" 1
5 1 2 ASP QB 1 3 PRO QD 1.800 . 4.400 4.156 4.156 4.156 . 0 0 "[ ]" 1
6 1 3 PRO HA 1 4 ASN H 1.800 . 4.400 3.719 3.719 3.719 . 0 0 "[ ]" 1
7 1 3 PRO QD 1 3 PRO QG 1.800 . 2.800 1.961 1.961 1.961 . 0 0 "[ ]" 1
8 1 3 PRO QD 1 4 ASN H 1.800 . 4.400 3.059 3.059 3.059 . 0 0 "[ ]" 1
9 1 4 ASN H 1 4 ASN HA 1.800 . 2.800 2.884 2.884 2.884 0.084 1 0 "[ ]" 1
10 1 4 ASN H 1 4 ASN QB 1.800 . 2.400 2.628 2.628 2.628 0.228 1 0 "[ ]" 1
11 1 4 ASN H 1 4 ASN QD 1.800 . 2.800 2.361 2.361 2.361 . 0 0 "[ ]" 1
12 1 4 ASN HA 1 4 ASN QB 1.800 . 2.800 2.225 2.225 2.225 . 0 0 "[ ]" 1
13 1 4 ASN HA 1 22 LYS QB 1.800 . 4.400 2.797 2.797 2.797 . 0 0 "[ ]" 1
14 1 4 ASN HA 1 23 ASN H 1.800 . 4.400 4.465 4.465 4.465 0.065 1 0 "[ ]" 1
15 1 4 ASN QB 1 23 ASN H 1.800 . 4.400 3.177 3.177 3.177 . 0 0 "[ ]" 1
16 1 5 CYS HA 1 21 CYS QB 1.800 . 4.400 3.328 3.328 3.328 . 0 0 "[ ]" 1
17 1 5 CYS QB 1 21 CYS QB 1.800 . 4.400 2.196 2.196 2.196 . 0 0 "[ ]" 1
18 1 6 SER H 1 6 SER HA 1.800 . 2.800 3.050 3.050 3.050 0.250 1 0 "[ ]" 1
19 1 6 SER HA 1 6 SER QB 1.800 . 2.800 2.424 2.424 2.424 . 0 0 "[ ]" 1
20 1 6 SER HA 1 8 SER H 1.800 . 4.400 3.776 3.776 3.776 . 0 0 "[ ]" 1
21 1 8 SER HA 1 8 SER QB 1.800 . 2.800 2.502 2.502 2.502 . 0 0 "[ ]" 1
22 1 8 SER HA 1 9 THR H 1.800 . 4.400 3.594 3.594 3.594 . 0 0 "[ ]" 1
23 1 9 THR H 1 9 THR HG1 1.800 . 4.900 3.226 3.226 3.226 . 0 0 "[ ]" 1
24 1 11 GLY QA 1 12 SER H 1.800 . 4.400 2.714 2.714 2.714 . 0 0 "[ ]" 1
25 1 12 SER HA 1 12 SER QB 1.800 . 2.800 2.474 2.474 2.474 . 0 0 "[ ]" 1
26 1 14 THR HA 1 15 CYS QB 1.800 . 4.400 4.899 4.899 4.899 0.499 1 0 "[ ]" 1
27 1 15 CYS H 1 16 THR HG1 1.800 . 4.900 3.864 3.864 3.864 . 0 0 "[ ]" 1
28 1 16 THR H 1 16 THR HG1 1.800 . 3.300 2.813 2.813 2.813 . 0 0 "[ ]" 1
29 1 16 THR H 1 17 SER H 1.800 . 4.400 3.966 3.966 3.966 . 0 0 "[ ]" 1
30 1 16 THR HA 1 17 SER H 1.800 . 4.400 3.682 3.682 3.682 . 0 0 "[ ]" 1
31 1 16 THR HA 1 18 SER H 1.800 . 4.400 5.552 5.552 5.552 1.152 1 1 [+] 1
32 1 16 THR HG1 1 17 SER H 1.800 . 4.900 2.714 2.714 2.714 . 0 0 "[ ]" 1
33 1 16 THR HG1 1 18 SER H 1.800 . 4.900 4.544 4.544 4.544 . 0 0 "[ ]" 1
34 1 17 SER H 1 18 SER H 1.800 . 4.400 3.048 3.048 3.048 . 0 0 "[ ]" 1
35 1 17 SER H 1 18 SER QB 1.800 . 4.400 5.121 5.121 5.121 0.721 1 1 [+] 1
36 1 17 SER HA 1 17 SER QB 1.800 . 2.800 2.468 2.468 2.468 . 0 0 "[ ]" 1
37 1 17 SER QB 1 18 SER H 1.800 . 4.400 3.033 3.033 3.033 . 0 0 "[ ]" 1
38 1 18 SER H 1 18 SER HA 1.800 . 2.400 3.051 3.051 3.051 0.651 1 1 [+] 1
39 1 18 SER H 1 18 SER QB 1.800 . 2.800 2.737 2.737 2.737 . 0 0 "[ ]" 1
40 1 18 SER H 1 19 CYS H 1.800 . 4.400 4.609 4.609 4.609 0.209 1 0 "[ ]" 1
41 1 18 SER HA 1 19 CYS H 1.800 . 2.800 2.435 2.435 2.435 . 0 0 "[ ]" 1
42 1 18 SER QB 1 19 CYS H 1.800 . 4.400 4.039 4.039 4.039 . 0 0 "[ ]" 1
43 1 19 CYS H 1 19 CYS QB 1.800 . 2.800 2.574 2.574 2.574 . 0 0 "[ ]" 1
44 1 19 CYS HA 1 20 ALA H 1.800 . 2.800 2.494 2.494 2.494 . 0 0 "[ ]" 1
45 1 19 CYS QB 1 20 ALA H 1.800 . 4.400 3.957 3.957 3.957 . 0 0 "[ ]" 1
46 1 20 ALA H 1 20 ALA HA 1.800 . 2.800 3.090 3.090 3.090 0.290 1 0 "[ ]" 1
47 1 20 ALA H 1 20 ALA MB 1.800 . 3.300 2.621 2.621 2.621 . 0 0 "[ ]" 1
48 1 20 ALA H 1 21 CYS H 1.800 . 2.800 3.168 3.168 3.168 0.368 1 0 "[ ]" 1
49 1 21 CYS H 1 21 CYS QB 1.800 . 2.400 2.675 2.675 2.675 0.275 1 0 "[ ]" 1
50 1 21 CYS QB 1 22 LYS QB 1.800 . 4.400 4.036 4.036 4.036 . 0 0 "[ ]" 1
51 1 21 CYS QB 1 23 ASN QB 1.800 . 4.900 5.774 5.774 5.774 0.874 1 1 [+] 1
52 1 22 LYS H 1 22 LYS HA 1.800 . 2.800 3.024 3.024 3.024 0.224 1 0 "[ ]" 1
53 1 22 LYS H 1 22 LYS QB 1.800 . 2.800 2.690 2.690 2.690 . 0 0 "[ ]" 1
54 1 22 LYS H 1 22 LYS QG 1.800 . 4.400 4.367 4.367 4.367 . 0 0 "[ ]" 1
55 1 22 LYS H 1 23 ASN H 1.800 . 4.400 2.475 2.475 2.475 . 0 0 "[ ]" 1
56 1 22 LYS H 1 24 CYS H 1.800 . 4.400 4.459 4.459 4.459 0.059 1 0 "[ ]" 1
57 1 22 LYS HA 1 23 ASN H 1.800 . 4.400 3.833 3.833 3.833 . 0 0 "[ ]" 1
58 1 22 LYS QB 1 23 ASN H 1.800 . 4.400 2.462 2.462 2.462 . 0 0 "[ ]" 1
59 1 23 ASN H 1 23 ASN HA 1.800 . 2.800 3.060 3.060 3.060 0.260 1 0 "[ ]" 1
60 1 23 ASN H 1 24 CYS H 1.800 . 4.400 2.595 2.595 2.595 . 0 0 "[ ]" 1
61 1 23 ASN QB 1 29 CYS HA 1.800 . 4.400 6.427 6.427 6.427 2.027 1 1 [+] 1
62 1 25 LYS H 1 26 CYS H 1.800 . 4.400 3.678 3.678 3.678 . 0 0 "[ ]" 1
63 1 25 LYS HA 1 25 LYS QG 1.800 . 4.400 2.606 2.606 2.606 . 0 0 "[ ]" 1
64 1 25 LYS HA 1 26 CYS H 1.800 . 4.400 2.746 2.746 2.746 . 0 0 "[ ]" 1
65 1 26 CYS H 1 26 CYS QB 1.800 . 2.800 2.590 2.590 2.590 . 0 0 "[ ]" 1
66 1 26 CYS H 1 27 THR H 1.800 . 4.400 4.110 4.110 4.110 . 0 0 "[ ]" 1
67 1 26 CYS QB 1 27 THR H 1.800 . 4.400 2.339 2.339 2.339 . 0 0 "[ ]" 1
68 1 26 CYS QB 1 29 CYS H 1.800 . 4.400 3.878 3.878 3.878 . 0 0 "[ ]" 1
69 1 27 THR H 1 27 THR HG1 1.800 . 3.300 2.320 2.320 2.320 . 0 0 "[ ]" 1
70 1 27 THR H 1 28 SER H 1.800 . 4.400 3.253 3.253 3.253 . 0 0 "[ ]" 1
71 1 27 THR HA 1 27 THR HB 1.800 . 2.800 2.527 2.527 2.527 . 0 0 "[ ]" 1
72 1 27 THR HA 1 27 THR HG1 1.800 . 3.300 2.581 2.581 2.581 . 0 0 "[ ]" 1
73 1 27 THR HA 1 29 CYS H 1.800 . 4.400 4.669 4.669 4.669 0.269 1 0 "[ ]" 1
74 1 27 THR HB 1 27 THR HG1 1.800 . 3.300 2.127 2.127 2.127 . 0 0 "[ ]" 1
75 1 27 THR HB 1 29 CYS H 1.800 . 4.400 5.596 5.596 5.596 1.196 1 1 [+] 1
76 1 28 SER H 1 28 SER QB 1.800 . 2.800 2.490 2.490 2.490 . 0 0 "[ ]" 1
77 1 29 CYS H 1 29 CYS HA 1.800 . 2.800 3.019 3.019 3.019 0.219 1 0 "[ ]" 1
78 1 29 CYS H 1 29 CYS QB 1.800 . 2.800 2.380 2.380 2.380 . 0 0 "[ ]" 1
79 1 29 CYS H 1 30 LYS H 1.800 . 2.800 2.960 2.960 2.960 0.160 1 0 "[ ]" 1
80 1 29 CYS QB 1 30 LYS H 1.800 . 4.400 2.593 2.593 2.593 . 0 0 "[ ]" 1
stop_
save_
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