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 |
|
|
482876 |
1t9e   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1t9e
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 50
_Distance_constraint_stats_list.Viol_count 73
_Distance_constraint_stats_list.Viol_total 66.637
_Distance_constraint_stats_list.Viol_max 0.128
_Distance_constraint_stats_list.Viol_rms 0.0149
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0033
_Distance_constraint_stats_list.Viol_average_violations_only 0.0456
_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 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 ARG 0.155 0.035 9 0 "[ . 1 . 2]"
1 3 ABA 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 THR 0.401 0.050 10 0 "[ . 1 . 2]"
1 5 LYS 1.584 0.128 19 0 "[ . 1 . 2]"
1 6 SER 2.390 0.128 19 0 "[ . 1 . 2]"
1 7 ILE 0.321 0.094 17 0 "[ . 1 . 2]"
1 8 PRO 0.369 0.094 17 0 "[ . 1 . 2]"
1 9 PRO 0.853 0.107 6 0 "[ . 1 . 2]"
1 10 ILE 0.006 0.006 5 0 "[ . 1 . 2]"
1 11 ABA 0.401 0.050 10 0 "[ . 1 . 2]"
1 12 PHE 0.161 0.035 9 0 "[ . 1 . 2]"
1 13 PRO 0.012 0.012 14 0 "[ . 1 . 2]"
1 14 ASP 0.012 0.012 14 0 "[ . 1 . 2]"
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 GLY QA 1 2 ARG H 3.500 . 3.500 2.882 2.838 2.921 . 0 0 "[ . 1 . 2]" 1
2 1 2 ARG H 1 12 PHE QB 4.500 . 5.500 2.595 2.394 2.964 . 0 0 "[ . 1 . 2]" 1
3 1 2 ARG H 1 12 PHE H 4.000 . 4.000 3.823 3.384 4.035 0.035 9 0 "[ . 1 . 2]" 1
4 1 2 ARG QB 1 12 PHE H 4.500 . 5.500 3.620 3.174 4.649 . 0 0 "[ . 1 . 2]" 1
5 1 2 ARG QB 1 12 PHE QB 3.800 . 5.800 2.309 1.892 3.401 . 0 0 "[ . 1 . 2]" 1
6 1 2 ARG QB 1 12 PHE QD 3.500 . 7.000 3.055 2.494 4.533 . 0 0 "[ . 1 . 2]" 1
7 1 3 ABA HA 1 12 PHE H 4.000 . 4.000 3.322 3.139 3.581 . 0 0 "[ . 1 . 2]" 1
8 1 4 THR H 1 9 PRO QB 3.600 . 4.600 3.852 3.383 4.086 . 0 0 "[ . 1 . 2]" 1
9 1 4 THR H 1 10 ILE H 3.200 . 3.200 2.909 2.792 3.022 . 0 0 "[ . 1 . 2]" 1
10 1 4 THR H 1 11 ABA HA 4.000 . 4.000 4.013 3.874 4.050 0.050 10 0 "[ . 1 . 2]" 1
11 1 4 THR MG 1 5 LYS H 3.200 . 4.700 3.852 3.755 3.918 . 0 0 "[ . 1 . 2]" 1
12 1 4 THR MG 1 6 SER H 4.000 . 5.500 4.576 4.496 4.638 . 0 0 "[ . 1 . 2]" 1
13 1 4 THR MG 1 10 ILE HB 3.000 . 4.500 1.858 1.605 2.248 . 0 0 "[ . 1 . 2]" 1
14 1 4 THR MG 1 12 PHE QD 4.000 . 8.000 3.665 3.434 3.893 . 0 0 "[ . 1 . 2]" 1
15 1 4 THR MG 1 12 PHE QE 3.500 . 7.500 1.980 1.762 2.222 . 0 0 "[ . 1 . 2]" 1
16 1 5 LYS H 1 6 SER H 3.200 . 3.200 3.279 3.235 3.328 0.128 19 0 "[ . 1 . 2]" 1
17 1 5 LYS HA 1 6 SER H 3.000 . 3.000 2.652 2.620 2.715 . 0 0 "[ . 1 . 2]" 1
18 1 5 LYS HA 1 6 SER HA 4.500 . 4.500 4.399 4.361 4.508 0.008 9 0 "[ . 1 . 2]" 1
19 1 6 SER H 1 7 ILE H 4.500 . 4.500 4.329 4.193 4.428 . 0 0 "[ . 1 . 2]" 1
20 1 6 SER H 1 9 PRO HA 3.000 . 3.000 2.979 2.624 3.107 0.107 6 0 "[ . 1 . 2]" 1
21 1 6 SER H 1 10 ILE H 4.500 . 4.500 4.158 3.706 4.335 . 0 0 "[ . 1 . 2]" 1
22 1 6 SER QB 1 7 ILE H 3.200 . 3.200 2.504 1.915 3.126 . 0 0 "[ . 1 . 2]" 1
23 1 7 ILE HA 1 8 PRO HA 2.200 . 2.200 2.031 1.898 2.136 . 0 0 "[ . 1 . 2]" 1
24 1 7 ILE HA 1 9 PRO QG 5.000 . 6.000 3.535 2.966 4.243 . 0 0 "[ . 1 . 2]" 1
25 1 7 ILE HA 1 9 PRO QD 3.000 . 4.000 2.169 1.918 2.447 . 0 0 "[ . 1 . 2]" 1
26 1 7 ILE HB 1 8 PRO HA 5.000 . 5.000 3.538 2.559 4.472 . 0 0 "[ . 1 . 2]" 1
27 1 7 ILE QG 1 8 PRO HA 2.800 . 4.300 4.095 3.401 4.394 0.094 17 0 "[ . 1 . 2]" 1
28 1 7 ILE MG 1 8 PRO QD 4.000 . 6.500 4.167 3.119 5.072 . 0 0 "[ . 1 . 2]" 1
29 1 7 ILE MG 1 9 PRO QD 4.000 . 6.500 2.623 1.801 3.371 . 0 0 "[ . 1 . 2]" 1
30 1 8 PRO HA 1 9 PRO QD 2.500 . 2.500 1.878 1.788 2.028 0.012 15 0 "[ . 1 . 2]" 1
31 1 9 PRO HA 1 10 ILE H 2.200 . 2.200 2.150 2.141 2.165 . 0 0 "[ . 1 . 2]" 1
32 1 9 PRO QB 1 10 ILE H 4.000 . 5.000 3.433 3.286 3.536 . 0 0 "[ . 1 . 2]" 1
33 1 10 ILE MD 1 12 PHE HZ 5.000 . 6.500 5.500 4.229 6.506 0.006 5 0 "[ . 1 . 2]" 1
34 1 10 ILE MG 1 12 PHE H 5.000 . 6.500 4.272 4.059 4.413 . 0 0 "[ . 1 . 2]" 1
35 1 10 ILE MG 1 12 PHE QD 4.500 . 8.500 3.317 2.933 3.491 . 0 0 "[ . 1 . 2]" 1
36 1 10 ILE MG 1 12 PHE QE 4.000 . 8.000 2.812 2.343 3.188 . 0 0 "[ . 1 . 2]" 1
37 1 12 PHE H 1 13 PRO QD 4.500 . 5.500 4.399 4.354 4.417 . 0 0 "[ . 1 . 2]" 1
38 1 12 PHE HA 1 13 PRO QG 5.000 . 6.000 3.883 3.669 4.054 . 0 0 "[ . 1 . 2]" 1
39 1 12 PHE HA 1 13 PRO QD 2.200 . 3.200 1.995 1.800 2.163 . 0 0 "[ . 1 . 2]" 1
40 1 12 PHE QB 1 13 PRO QD 3.500 . 3.500 2.239 1.967 2.520 . 0 0 "[ . 1 . 2]" 1
41 1 12 PHE QB 1 14 ASP H 3.000 . 4.000 2.719 2.591 3.431 . 0 0 "[ . 1 . 2]" 1
42 1 12 PHE QD 1 13 PRO QD 3.200 . 6.200 3.161 2.948 3.388 . 0 0 "[ . 1 . 2]" 1
43 1 13 PRO HA 1 14 ASP H 3.800 . 3.800 3.429 2.669 3.536 . 0 0 "[ . 1 . 2]" 1
44 1 13 PRO QB 1 14 ASP H 4.500 . 4.500 3.011 2.725 3.976 . 0 0 "[ . 1 . 2]" 1
45 1 13 PRO QG 1 14 ASP H 5.000 . 6.000 3.659 2.604 4.765 . 0 0 "[ . 1 . 2]" 1
46 1 13 PRO QD 1 14 ASP H 3.000 . 4.000 2.953 2.679 4.012 0.012 14 0 "[ . 1 . 2]" 1
47 1 3 ABA HA 1 4 THR H 2.300 . 2.300 2.179 2.130 2.204 . 0 0 "[ . 1 . 2]" 1
48 1 4 THR HA 1 5 LYS H 2.700 . 2.700 2.232 2.199 2.299 . 0 0 "[ . 1 . 2]" 1
49 1 11 ABA HA 1 12 PHE H 2.300 . 2.300 2.122 2.109 2.141 . 0 0 "[ . 1 . 2]" 1
50 1 3 ABA HA 1 11 ABA HA 3.000 . 3.000 2.527 2.416 2.598 . 0 0 "[ . 1 . 2]" 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 9
_Distance_constraint_stats_list.Viol_count 14
_Distance_constraint_stats_list.Viol_total 6.577
_Distance_constraint_stats_list.Viol_max 0.086
_Distance_constraint_stats_list.Viol_rms 0.0100
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0018
_Distance_constraint_stats_list.Viol_average_violations_only 0.0235
_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 1 GLY 0.161 0.086 14 0 "[ . 1 . 2]"
1 2 ARG 0.136 0.042 6 0 "[ . 1 . 2]"
1 4 THR 0.032 0.010 10 0 "[ . 1 . 2]"
1 10 ILE 0.032 0.010 10 0 "[ . 1 . 2]"
1 12 PHE 0.161 0.086 14 0 "[ . 1 . 2]"
1 14 ASP 0.136 0.042 6 0 "[ . 1 . 2]"
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 GLY N 1 12 PHE O 2.700 2.100 3.000 2.904 2.800 3.086 0.086 14 0 "[ . 1 . 2]" 2
2 1 2 ARG H 1 14 ASP OD1 1.900 . 2.200 1.959 1.805 2.122 . 0 0 "[ . 1 . 2]" 2
3 1 2 ARG N 1 14 ASP OD1 2.700 2.100 3.000 2.902 2.765 3.042 0.042 6 0 "[ . 1 . 2]" 2
4 1 4 THR H 1 10 ILE O 1.900 . 2.200 2.078 2.030 2.099 . 0 0 "[ . 1 . 2]" 2
5 1 4 THR N 1 10 ILE O 2.700 2.100 3.000 2.993 2.962 3.010 0.010 10 0 "[ . 1 . 2]" 2
6 1 2 ARG O 1 12 PHE H 1.900 . 2.200 1.708 1.675 1.815 . 0 0 "[ . 1 . 2]" 2
7 1 2 ARG O 1 12 PHE N 2.700 2.100 3.000 2.690 2.649 2.800 . 0 0 "[ . 1 . 2]" 2
8 1 4 THR OG1 1 10 ILE H 1.900 . 2.200 1.814 1.759 1.928 . 0 0 "[ . 1 . 2]" 2
9 1 4 THR OG1 1 10 ILE N 2.700 2.100 3.000 2.765 2.720 2.840 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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