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 |
|
|
380682 |
1im7   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1im7
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 78
_Distance_constraint_stats_list.Viol_count 23
_Distance_constraint_stats_list.Viol_total 7.563
_Distance_constraint_stats_list.Viol_max 1.037
_Distance_constraint_stats_list.Viol_rms 0.2405
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0970
_Distance_constraint_stats_list.Viol_average_violations_only 0.3288
_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 2 ILE 2.821 1.037 1 1 [+]
1 3 TRP 2.012 0.893 1 1 [+]
1 4 GLY 0.839 0.839 1 1 [+]
1 5 CYS 0.392 0.392 1 0 "[ ]"
1 6 SER 0.000 0.000 . 0 "[ ]"
1 7 GLY 0.254 0.250 1 0 "[ ]"
1 8 LYS 1.024 0.424 1 0 "[ ]"
1 9 LEU 0.227 0.100 1 0 "[ ]"
1 10 ILE 1.737 0.998 1 1 [+]
1 11 CYS 0.327 0.283 1 0 "[ ]"
1 12 THR 1.059 0.998 1 1 [+]
1 13 THR 0.088 0.088 1 0 "[ ]"
1 14 ALA 0.088 0.088 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 2 ILE H 1 2 ILE HB . 2.800 3.800 2.748 2.748 2.748 0.052 1 0 "[ ]" 1
2 1 2 ILE H 1 2 ILE QG . 3.800 5.500 4.134 4.134 4.134 . 0 0 "[ ]" 1
3 1 2 ILE H 1 2 ILE MD . 3.800 5.500 3.963 3.963 3.963 . 0 0 "[ ]" 1
4 1 2 ILE H 1 3 TRP H . 3.800 5.500 4.169 4.169 4.169 . 0 0 "[ ]" 1
5 1 2 ILE HA 1 2 ILE MD . 3.800 5.500 2.763 2.763 2.763 1.037 1 1 [+] 1
6 1 2 ILE HA 1 3 TRP H . . 2.800 2.221 2.221 2.221 . 0 0 "[ ]" 1
7 1 2 ILE HA 1 4 GLY H . 3.800 5.500 5.154 5.154 5.154 . 0 0 "[ ]" 1
8 1 2 ILE HB 1 3 TRP H . 3.800 5.500 4.568 4.568 4.568 . 0 0 "[ ]" 1
9 1 2 ILE MD 1 3 TRP H . 3.800 5.500 2.907 2.907 2.907 0.893 1 1 [+] 1
10 1 2 ILE MD 1 4 GLY H . 3.800 5.500 2.961 2.961 2.961 0.839 1 1 [+] 1
11 1 3 TRP H 1 3 TRP QB . 2.800 3.800 2.092 2.092 2.092 0.708 1 1 [+] 1
12 1 3 TRP H 1 3 TRP HD1 . 3.800 5.500 5.262 5.262 5.262 . 0 0 "[ ]" 1
13 1 3 TRP HA 1 3 TRP HD1 . 3.800 5.500 3.687 3.687 3.687 0.113 1 0 "[ ]" 1
14 1 3 TRP HA 1 3 TRP HE3 . 3.800 5.500 3.502 3.502 3.502 0.298 1 0 "[ ]" 1
15 1 3 TRP HA 1 4 GLY H . . 2.800 2.287 2.287 2.287 . 0 0 "[ ]" 1
16 1 3 TRP HA 1 4 GLY QA . 3.800 5.500 3.959 3.959 3.959 . 0 0 "[ ]" 1
17 1 3 TRP QB 1 4 GLY H . 3.800 5.500 3.856 3.856 3.856 . 0 0 "[ ]" 1
18 1 3 TRP HD1 1 4 GLY H . 3.800 5.500 5.367 5.367 5.367 . 0 0 "[ ]" 1
19 1 3 TRP HE3 1 4 GLY H . 3.800 5.500 5.469 5.469 5.469 . 0 0 "[ ]" 1
20 1 4 GLY H 1 4 GLY QA . . 2.800 2.465 2.465 2.465 . 0 0 "[ ]" 1
21 1 4 GLY H 1 6 SER H . 3.800 5.500 5.476 5.476 5.476 . 0 0 "[ ]" 1
22 1 4 GLY QA 1 5 CYS H . . 2.800 2.223 2.223 2.223 . 0 0 "[ ]" 1
23 1 4 GLY QA 1 5 CYS HA . 3.800 5.500 4.015 4.015 4.015 . 0 0 "[ ]" 1
24 1 4 GLY QA 1 6 SER H . 3.800 5.500 4.321 4.321 4.321 . 0 0 "[ ]" 1
25 1 5 CYS H 1 5 CYS QB . 2.800 3.800 2.408 2.408 2.408 0.392 1 0 "[ ]" 1
26 1 5 CYS H 1 6 SER H . 3.800 5.500 4.058 4.058 4.058 . 0 0 "[ ]" 1
27 1 5 CYS HA 1 6 SER H . . 2.800 2.317 2.317 2.317 . 0 0 "[ ]" 1
28 1 5 CYS HA 1 6 SER QB . 3.800 5.500 4.339 4.339 4.339 . 0 0 "[ ]" 1
29 1 5 CYS QB 1 6 SER H . 3.800 5.500 3.800 3.800 3.800 . 0 0 "[ ]" 1
30 1 6 SER H 1 6 SER HA . 2.800 3.800 2.916 2.916 2.916 . 0 0 "[ ]" 1
31 1 6 SER H 1 6 SER HG . 3.800 5.500 4.697 4.697 4.697 . 0 0 "[ ]" 1
32 1 6 SER H 1 7 GLY H . 2.800 3.800 3.798 3.798 3.798 . 0 0 "[ ]" 1
33 1 6 SER HA 1 7 GLY H . . 2.800 2.320 2.320 2.320 . 0 0 "[ ]" 1
34 1 6 SER HA 1 8 LYS H . 3.800 5.500 4.788 4.788 4.788 . 0 0 "[ ]" 1
35 1 7 GLY H 1 8 LYS H . 2.800 3.800 2.796 2.796 2.796 0.004 1 0 "[ ]" 1
36 1 7 GLY QA 1 8 LYS H . 2.800 3.800 2.550 2.550 2.550 0.250 1 0 "[ ]" 1
37 1 8 LYS H 1 8 LYS QB . 2.800 3.800 2.777 2.777 2.777 0.023 1 0 "[ ]" 1
38 1 8 LYS H 1 8 LYS QG . 3.800 5.500 3.376 3.376 3.376 0.424 1 0 "[ ]" 1
39 1 8 LYS H 1 8 LYS QD . 3.800 5.500 4.531 4.531 4.531 . 0 0 "[ ]" 1
40 1 8 LYS H 1 9 LEU H . 2.800 3.800 3.799 3.799 3.799 . 0 0 "[ ]" 1
41 1 8 LYS HA 1 8 LYS QD . 3.800 5.500 3.993 3.993 3.993 . 0 0 "[ ]" 1
42 1 8 LYS HA 1 8 LYS QE . 3.800 5.500 4.501 4.501 4.501 . 0 0 "[ ]" 1
43 1 8 LYS HA 1 9 LEU H . . 2.800 2.212 2.212 2.212 . 0 0 "[ ]" 1
44 1 8 LYS QB 1 8 LYS QE . 3.800 5.500 3.577 3.577 3.577 0.223 1 0 "[ ]" 1
45 1 8 LYS QB 1 10 ILE H . 2.800 3.800 3.068 3.068 3.068 . 0 0 "[ ]" 1
46 1 8 LYS QB 1 9 LEU H . 3.800 5.500 3.700 3.700 3.700 0.100 1 0 "[ ]" 1
47 1 8 LYS QG 1 9 LEU H . 3.800 5.500 4.179 4.179 4.179 . 0 0 "[ ]" 1
48 1 10 ILE H 1 10 ILE QG . 3.800 5.500 4.156 4.156 4.156 . 0 0 "[ ]" 1
49 1 10 ILE H 1 10 ILE MD . 3.800 5.500 3.939 3.939 3.939 . 0 0 "[ ]" 1
50 1 9 LEU H 1 10 ILE H . 2.800 3.800 2.712 2.712 2.712 0.088 1 0 "[ ]" 1
51 1 9 LEU HA 1 10 ILE H . 2.800 3.800 3.586 3.586 3.586 . 0 0 "[ ]" 1
52 1 10 ILE H 1 11 CYS H . 2.800 3.800 3.688 3.688 3.688 . 0 0 "[ ]" 1
53 1 10 ILE HA 1 10 ILE MD . 3.800 5.500 3.150 3.150 3.150 0.650 1 1 [+] 1
54 1 10 ILE HA 1 11 CYS H . . 2.800 2.420 2.420 2.420 . 0 0 "[ ]" 1
55 1 10 ILE HA 1 12 THR H . 2.800 3.800 3.466 3.466 3.466 . 0 0 "[ ]" 1
56 1 10 ILE HB 1 11 CYS H . 3.800 5.500 4.660 4.660 4.660 . 0 0 "[ ]" 1
57 1 10 ILE QG 1 11 CYS H . 3.800 5.500 4.095 4.095 4.095 . 0 0 "[ ]" 1
58 1 10 ILE MD 1 11 CYS H . 3.800 5.500 3.801 3.801 3.801 . 0 0 "[ ]" 1
59 1 10 ILE MD 1 12 THR H . 3.800 5.500 2.802 2.802 2.802 0.998 1 1 [+] 1
60 1 9 LEU H 1 9 LEU QB . . 2.800 1.960 1.960 1.960 . 0 0 "[ ]" 1
61 1 9 LEU H 1 9 LEU MD1 . 3.800 5.500 4.141 4.141 4.141 . 0 0 "[ ]" 1
62 1 9 LEU HA 1 9 LEU QB . . 2.800 2.536 2.536 2.536 . 0 0 "[ ]" 1
63 1 9 LEU HA 1 9 LEU MD1 . 3.800 5.500 3.762 3.762 3.762 0.038 1 0 "[ ]" 1
64 1 11 CYS H 1 11 CYS QB . 2.800 3.800 2.517 2.517 2.517 0.283 1 0 "[ ]" 1
65 1 11 CYS H 1 12 THR H . 2.800 3.800 2.757 2.757 2.757 0.043 1 0 "[ ]" 1
66 1 11 CYS HA 1 12 THR H . . 2.800 2.800 2.800 2.800 0.000 1 0 "[ ]" 1
67 1 11 CYS QB 1 12 THR H . 3.800 4.800 4.035 4.035 4.035 . 0 0 "[ ]" 1
68 1 12 THR H 1 12 THR HA . 2.800 3.800 2.946 2.946 2.946 . 0 0 "[ ]" 1
69 1 12 THR H 1 12 THR HB . 2.800 3.800 2.783 2.783 2.783 0.017 1 0 "[ ]" 1
70 1 12 THR H 1 12 THR MG . 3.800 5.500 3.886 3.886 3.886 . 0 0 "[ ]" 1
71 1 12 THR HA 1 12 THR HB . 2.800 3.800 3.047 3.047 3.047 . 0 0 "[ ]" 1
72 1 12 THR HA 1 13 THR H . . 2.800 2.162 2.162 2.162 . 0 0 "[ ]" 1
73 1 12 THR HA 1 14 ALA H . 3.800 5.500 5.087 5.087 5.087 . 0 0 "[ ]" 1
74 1 13 THR H 1 13 THR HB . 2.800 3.800 3.007 3.007 3.007 . 0 0 "[ ]" 1
75 1 13 THR H 1 13 THR MG . 3.800 5.500 3.883 3.883 3.883 . 0 0 "[ ]" 1
76 1 13 THR H 1 14 ALA H . 2.800 3.800 3.799 3.799 3.799 . 0 0 "[ ]" 1
77 1 13 THR HB 1 14 ALA H . 3.800 5.500 4.425 4.425 4.425 . 0 0 "[ ]" 1
78 1 13 THR MG 1 14 ALA H . 3.800 5.500 3.712 3.712 3.712 0.088 1 0 "[ ]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 3
_Distance_constraint_stats_list.Viol_count 2
_Distance_constraint_stats_list.Viol_total 0.006
_Distance_constraint_stats_list.Viol_max 0.004
_Distance_constraint_stats_list.Viol_rms 0.0024
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0018
_Distance_constraint_stats_list.Viol_average_violations_only 0.0028
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 5 CYS 0.006 0.004 1 0 "[ ]"
1 11 CYS 0.006 0.004 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 5 CYS CB 1 11 CYS SG . . 3.100 3.104 3.104 3.104 0.004 1 0 "[ ]" 2
2 1 5 CYS SG 1 11 CYS CB . . 3.100 3.087 3.087 3.087 . 0 0 "[ ]" 2
3 1 5 CYS SG 1 11 CYS SG . . 2.100 2.101 2.101 2.101 0.001 1 0 "[ ]" 2
stop_
save_
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