NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
534216 |
2llo   |
18082 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2llo
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 48
_Distance_constraint_stats_list.Viol_count 352
_Distance_constraint_stats_list.Viol_total 482.011
_Distance_constraint_stats_list.Viol_max 0.723
_Distance_constraint_stats_list.Viol_rms 0.1191
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1004
_Distance_constraint_stats_list.Viol_average_violations_only 0.1369
_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 14 GLU 5.390 0.325 5 0 "[ . 1]"
1 15 ALA 0.687 0.132 7 0 "[ . 1]"
1 18 LEU 2.945 0.250 4 0 "[ . 1]"
1 27 ILE 7.569 0.723 3 4 "[* +-. *]"
1 32 LEU 2.136 0.252 2 0 "[ . 1]"
1 35 VAL 0.125 0.052 3 0 "[ . 1]"
1 36 MET 3.614 0.555 10 1 "[ . +]"
1 39 LEU 0.756 0.128 10 0 "[ . 1]"
1 51 MET 1.101 0.121 3 0 "[ . 1]"
1 52 ILE 0.874 0.181 3 0 "[ . 1]"
1 54 GLU 1.584 0.181 2 0 "[ . 1]"
1 55 VAL 2.040 0.378 5 0 "[ . 1]"
1 63 ILE 1.537 0.137 9 0 "[ . 1]"
1 71 MET 3.204 0.361 8 0 "[ . 1]"
1 72 MET 0.269 0.056 5 0 "[ . 1]"
2 1 ARG 0.936 0.157 2 0 "[ . 1]"
2 2 ALA 1.129 0.181 2 0 "[ . 1]"
2 3 ALA 2.334 0.286 4 0 "[ . 1]"
2 4 ASN 3.832 0.438 4 0 "[ . 1]"
2 5 LEU 1.572 0.162 6 0 "[ . 1]"
2 6 TRP 26.226 0.723 3 6 "[* +-* * *]"
2 7 PRO 4.024 0.438 4 0 "[ . 1]"
2 8 SER 1.503 0.162 6 0 "[ . 1]"
2 9 PRO 3.636 0.623 7 2 "[ - + 1]"
2 10 LEU 1.171 0.132 7 0 "[ . 1]"
2 11 MET 0.824 0.124 4 0 "[ . 1]"
2 12 ILE 2.258 0.193 8 0 "[ . 1]"
2 13 LYS 8.697 0.325 5 0 "[ . 1]"
2 14 ARG 0.400 0.084 2 0 "[ . 1]"
2 15 SER 1.617 0.195 8 0 "[ . 1]"
2 16 LYS 0.862 0.129 4 0 "[ . 1]"
2 17 LYS 0.372 0.115 9 0 "[ . 1]"
2 18 ASN 0.795 0.195 8 0 "[ . 1]"
2 19 SER 0.382 0.100 3 0 "[ . 1]"
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 14 GLU QG 2 13 LYS QE 2.000 . 2.000 1.886 1.791 1.997 . 0 0 "[ . 1]" 1
2 1 14 GLU QG 2 13 LYS QD 2.000 . 2.000 2.204 2.148 2.325 0.325 5 0 "[ . 1]" 1
3 1 14 GLU QB 2 13 LYS QE 2.000 . 2.000 2.175 2.093 2.261 0.261 8 0 "[ . 1]" 1
4 1 14 GLU QB 2 13 LYS QD 2.000 . 2.000 2.137 2.029 2.207 0.207 9 0 "[ . 1]" 1
5 1 14 GLU QG 2 17 LYS QG 2.000 . 2.000 1.985 1.827 2.115 0.115 9 0 "[ . 1]" 1
6 1 15 ALA MB 2 10 LEU MD1 2.000 . 2.000 2.069 2.029 2.132 0.132 7 0 "[ . 1]" 1
7 1 18 LEU MD1 2 13 LYS QE 2.000 . 2.000 2.190 2.157 2.250 0.250 4 0 "[ . 1]" 1
8 1 18 LEU MD1 2 13 LYS QG 2.000 . 2.000 1.869 1.815 1.953 . 0 0 "[ . 1]" 1
9 1 18 LEU MD1 2 13 LYS QD 2.000 . 2.000 2.105 2.011 2.174 0.174 8 0 "[ . 1]" 1
10 1 18 LEU QB 2 13 LYS QG 2.000 . 2.000 1.856 1.719 1.986 . 0 0 "[ . 1]" 1
11 1 27 ILE MG 2 6 TRP HZ2 2.000 . 2.000 2.217 2.184 2.286 0.286 2 0 "[ . 1]" 1
12 1 27 ILE MG 2 6 TRP HD1 4.500 2.500 4.500 4.901 4.553 5.223 0.723 3 4 "[* +-. *]" 1
13 1 27 ILE MD 2 6 TRP HZ3 2.000 . 2.000 2.139 2.102 2.219 0.219 5 0 "[ . 1]" 1
14 1 32 LEU MD1 2 6 TRP HD1 2.000 . 2.000 2.214 2.170 2.252 0.252 2 0 "[ . 1]" 1
15 1 35 VAL MG1 2 9 PRO QB 2.000 . 2.000 1.991 1.928 2.052 0.052 3 0 "[ . 1]" 1
16 1 36 MET ME 2 6 TRP HD1 3.500 . 3.500 3.726 2.360 4.055 0.555 10 1 "[ . +]" 1
17 1 36 MET ME 2 5 LEU QD 2.000 . 2.000 2.009 1.928 2.060 0.060 5 0 "[ . 1]" 1
18 1 39 LEU QD 2 12 ILE QG 2.000 . 2.000 2.027 1.912 2.128 0.128 10 0 "[ . 1]" 1
19 1 39 LEU QD 2 12 ILE MD 2.000 . 2.000 2.021 1.872 2.098 0.098 5 0 "[ . 1]" 1
20 1 51 MET ME 2 6 TRP HD1 2.000 . 2.000 2.069 2.035 2.121 0.121 3 0 "[ . 1]" 1
21 1 51 MET ME 2 5 LEU QB 2.000 . 2.000 2.041 2.014 2.088 0.088 2 0 "[ . 1]" 1
22 1 52 ILE MD 2 6 TRP HZ2 2.000 . 2.000 2.087 2.018 2.181 0.181 3 0 "[ . 1]" 1
23 1 54 GLU QG 2 1 ARG QG 2.000 . 2.000 2.094 2.046 2.157 0.157 2 0 "[ . 1]" 1
24 1 54 GLU QB 2 2 ALA MB 2.000 . 2.000 2.030 1.858 2.181 0.181 2 0 "[ . 1]" 1
25 1 55 VAL QG 2 6 TRP HZ2 2.000 . 2.000 2.027 1.959 2.223 0.223 8 0 "[ . 1]" 1
26 1 55 VAL QG 2 6 TRP HD1 3.500 . 3.500 3.532 3.062 3.878 0.378 5 0 "[ . 1]" 1
27 1 55 VAL QG 2 2 ALA MB 2.000 . 2.000 2.046 1.976 2.111 0.111 10 0 "[ . 1]" 1
28 1 63 ILE MD 2 6 TRP HZ3 2.000 . 2.000 2.080 2.044 2.132 0.132 9 0 "[ . 1]" 1
29 1 63 ILE MG 2 6 TRP HZ3 2.000 . 2.000 2.073 2.014 2.137 0.137 9 0 "[ . 1]" 1
30 1 71 MET ME 2 6 TRP HD1 4.000 . 4.000 4.133 3.672 4.361 0.361 8 0 "[ . 1]" 1
31 1 71 MET ME 2 6 TRP QB 2.000 . 2.000 2.137 2.012 2.254 0.254 9 0 "[ . 1]" 1
32 1 72 MET ME 2 6 TRP QB 2.000 . 2.000 1.944 1.781 2.052 0.052 2 0 "[ . 1]" 1
33 1 72 MET ME 2 10 LEU QD 2.000 . 2.000 1.984 1.865 2.056 0.056 5 0 "[ . 1]" 1
34 2 2 ALA HA 2 5 LEU QB 0.000 . 2.500 2.270 2.095 2.399 . 0 0 "[ . 1]" 1
35 2 3 ALA HA 2 6 TRP QB 0.000 . 2.500 2.733 2.662 2.786 0.286 4 0 "[ . 1]" 1
36 2 4 ASN HA 2 7 PRO QB 0.000 . 2.500 2.883 2.816 2.938 0.438 4 0 "[ . 1]" 1
37 2 5 LEU HA 2 8 SER QB 0.000 . 2.500 2.594 2.492 2.662 0.162 6 0 "[ . 1]" 1
38 2 6 TRP HA 2 9 PRO QB 0.000 . 3.500 3.664 2.890 4.123 0.623 7 2 "[ - + 1]" 1
39 2 7 PRO HA 2 10 LEU QB 0.000 . 2.500 2.454 2.149 2.580 0.080 8 0 "[ . 1]" 1
40 2 8 SER HA 2 11 MET QB 0.000 . 2.500 2.545 2.428 2.624 0.124 4 0 "[ . 1]" 1
41 2 9 PRO HA 2 12 ILE HB 0.000 . 2.500 2.565 2.484 2.631 0.131 6 0 "[ . 1]" 1
42 2 10 LEU HA 2 13 LYS QB 0.000 . 2.500 2.431 2.279 2.560 0.060 8 0 "[ . 1]" 1
43 2 11 MET HA 2 14 ARG QB 0.000 . 2.500 2.522 2.467 2.577 0.077 2 0 "[ . 1]" 1
44 2 12 ILE HA 2 15 SER QB 0.000 . 2.500 2.582 2.511 2.693 0.193 8 0 "[ . 1]" 1
45 2 13 LYS HA 2 16 LYS QB 0.000 . 2.500 2.536 2.413 2.629 0.129 4 0 "[ . 1]" 1
46 2 14 ARG HA 2 17 LYS QB 0.000 . 2.500 2.428 2.306 2.584 0.084 2 0 "[ . 1]" 1
47 2 15 SER HA 2 18 ASN QB 0.000 . 2.500 2.574 2.477 2.695 0.195 8 0 "[ . 1]" 1
48 2 16 LYS HA 2 19 SER QB 0.000 . 2.500 2.525 2.436 2.600 0.100 3 0 "[ . 1]" 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 26
_Distance_constraint_stats_list.Viol_count 29
_Distance_constraint_stats_list.Viol_total 176.980
_Distance_constraint_stats_list.Viol_max 1.208
_Distance_constraint_stats_list.Viol_rms 0.2416
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0681
_Distance_constraint_stats_list.Viol_average_violations_only 0.6103
_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
2 2 ALA 0.009 0.009 8 0 "[ . 1]"
2 3 ALA 9.936 1.208 9 10 [******-*+*]
2 4 ASN 0.167 0.089 5 0 "[ . 1]"
2 5 LEU 7.538 0.967 3 8 "[**+*.- ***]"
2 6 TRP 0.056 0.031 5 0 "[ . 1]"
2 7 PRO 9.936 1.208 9 10 [******-*+*]
2 8 SER 0.167 0.089 5 0 "[ . 1]"
2 9 PRO 7.538 0.967 3 8 "[**+*.- ***]"
2 10 LEU 0.047 0.031 5 0 "[ . 1]"
2 11 MET 0.000 0.000 . 0 "[ . 1]"
2 12 ILE 0.000 0.000 . 0 "[ . 1]"
2 13 LYS 0.000 0.000 . 0 "[ . 1]"
2 14 ARG 0.000 0.000 . 0 "[ . 1]"
2 15 SER 0.001 0.001 9 0 "[ . 1]"
2 16 LYS 0.000 0.000 . 0 "[ . 1]"
2 17 LYS 0.000 0.000 . 0 "[ . 1]"
2 18 ASN 0.000 0.000 . 0 "[ . 1]"
2 19 SER 0.001 0.001 9 0 "[ . 1]"
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 2 2 ALA O 2 6 TRP N 0.000 . 3.300 2.752 2.619 2.917 . 0 0 "[ . 1]" 2
2 2 2 ALA O 2 6 TRP H 0.000 . 2.300 2.024 1.664 2.309 0.009 8 0 "[ . 1]" 2
3 2 3 ALA O 2 7 PRO N 0.000 . 3.300 4.294 4.058 4.508 1.208 9 10 [******-*+*] 2
4 2 4 ASN O 2 8 SER N 0.000 . 3.300 3.124 3.056 3.221 . 0 0 "[ . 1]" 2
5 2 4 ASN O 2 8 SER H 0.000 . 2.300 2.271 2.188 2.389 0.089 5 0 "[ . 1]" 2
6 2 5 LEU O 2 9 PRO N 0.000 . 3.300 4.054 3.627 4.267 0.967 3 8 "[**+*.- ***]" 2
7 2 6 TRP O 2 10 LEU N 0.000 . 3.300 3.143 2.785 3.281 . 0 0 "[ . 1]" 2
8 2 6 TRP O 2 10 LEU H 0.000 . 2.300 2.202 1.882 2.331 0.031 5 0 "[ . 1]" 2
9 2 7 PRO O 2 11 MET N 0.000 . 3.300 2.769 2.675 2.918 . 0 0 "[ . 1]" 2
10 2 7 PRO O 2 11 MET H 0.000 . 2.300 1.941 1.860 2.095 . 0 0 "[ . 1]" 2
11 2 8 SER O 2 12 ILE N 0.000 . 3.300 2.902 2.805 3.072 . 0 0 "[ . 1]" 2
12 2 8 SER O 2 12 ILE H 0.000 . 2.300 1.981 1.855 2.222 . 0 0 "[ . 1]" 2
13 2 9 PRO O 2 13 LYS N 0.000 . 3.300 2.825 2.690 3.006 . 0 0 "[ . 1]" 2
14 2 9 PRO O 2 13 LYS H 0.000 . 2.300 1.964 1.840 2.131 . 0 0 "[ . 1]" 2
15 2 10 LEU O 2 14 ARG N 0.000 . 3.300 2.928 2.776 3.155 . 0 0 "[ . 1]" 2
16 2 10 LEU O 2 14 ARG H 0.000 . 2.300 2.060 1.892 2.288 . 0 0 "[ . 1]" 2
17 2 11 MET O 2 15 SER N 0.000 . 3.300 2.929 2.841 3.033 . 0 0 "[ . 1]" 2
18 2 11 MET O 2 15 SER H 0.000 . 2.300 2.035 1.918 2.139 . 0 0 "[ . 1]" 2
19 2 12 ILE O 2 16 LYS N 0.000 . 3.300 2.846 2.753 2.897 . 0 0 "[ . 1]" 2
20 2 12 ILE O 2 16 LYS H 0.000 . 2.300 1.961 1.826 2.014 . 0 0 "[ . 1]" 2
21 2 13 LYS O 2 17 LYS N 0.000 . 3.300 2.718 2.652 2.778 . 0 0 "[ . 1]" 2
22 2 13 LYS O 2 17 LYS H 0.000 . 2.300 1.860 1.754 1.936 . 0 0 "[ . 1]" 2
23 2 14 ARG O 2 18 ASN N 0.000 . 3.300 2.908 2.793 3.020 . 0 0 "[ . 1]" 2
24 2 14 ARG O 2 18 ASN H 0.000 . 2.300 2.090 1.926 2.249 . 0 0 "[ . 1]" 2
25 2 15 SER O 2 19 SER N 0.000 . 3.300 2.830 2.720 2.929 . 0 0 "[ . 1]" 2
26 2 15 SER O 2 19 SER H 0.000 . 2.300 2.010 1.853 2.301 0.001 9 0 "[ . 1]" 2
stop_
save_
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