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 |
|
|
390565 |
1onu   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1onu
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 129
_Distance_constraint_stats_list.Viol_total 58.203
_Distance_constraint_stats_list.Viol_max 0.120
_Distance_constraint_stats_list.Viol_rms 0.0106
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0026
_Distance_constraint_stats_list.Viol_average_violations_only 0.0265
_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 . ]"
1 2 GLU 0.372 0.054 2 0 "[ . 1 . ]"
1 3 CGU 0.236 0.050 4 0 "[ . 1 . ]"
1 4 CGU 0.000 0.000 . 0 "[ . 1 . ]"
1 5 LEU 0.607 0.054 2 0 "[ . 1 . ]"
1 6 GLN 0.980 0.120 12 0 "[ . 1 . ]"
1 7 CGU 0.295 0.120 12 0 "[ . 1 . ]"
1 8 ASN 0.161 0.029 11 0 "[ . 1 . ]"
1 9 GLN 0.954 0.083 15 0 "[ . 1 . ]"
1 10 CGU 0.653 0.106 13 0 "[ . 1 . ]"
1 11 LEU 0.763 0.052 4 0 "[ . 1 . ]"
1 12 ILE 0.940 0.083 15 0 "[ . 1 . ]"
1 13 ARG 0.496 0.106 13 0 "[ . 1 . ]"
1 14 CGU 0.000 0.000 . 0 "[ . 1 . ]"
1 15 LYS 0.062 0.025 11 0 "[ . 1 . ]"
1 16 SER 0.074 0.025 11 0 "[ . 1 . ]"
1 17 ASN 0.011 0.011 11 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 1 GLY QA 1 2 GLU H 0.000 . 3.700 2.378 2.130 2.827 . 0 0 "[ . 1 . ]" 1
2 1 2 GLU HA 1 5 LEU HB2 0.000 . 3.500 2.832 1.944 3.542 0.042 9 0 "[ . 1 . ]" 1
3 1 2 GLU HA 1 5 LEU HB3 0.000 . 3.500 2.778 1.981 3.554 0.054 2 0 "[ . 1 . ]" 1
4 1 2 GLU HA 1 5 LEU MD1 0.000 . 6.500 3.537 2.052 4.887 . 0 0 "[ . 1 . ]" 1
5 1 2 GLU HA 1 5 LEU MD2 0.000 . 6.500 3.475 1.949 4.889 . 0 0 "[ . 1 . ]" 1
6 1 4 CGU HA 1 5 LEU H 0.000 . 3.500 3.310 2.993 3.471 . 0 0 "[ . 1 . ]" 1
7 1 1 GLY QA 1 5 LEU H 0.000 . 6.000 4.733 4.085 5.374 . 0 0 "[ . 1 . ]" 1
8 1 5 LEU H 1 6 GLN QB 0.000 . 7.900 4.482 4.091 5.418 . 0 0 "[ . 1 . ]" 1
9 1 5 LEU H 1 5 LEU HG 0.000 . 3.500 3.046 2.451 3.548 0.048 16 0 "[ . 1 . ]" 1
10 1 4 CGU HB2 1 5 LEU H 0.000 . 4.500 3.441 2.533 4.003 . 0 0 "[ . 1 . ]" 1
11 1 5 LEU HA 1 8 ASN QB 0.000 . 4.500 3.099 2.254 3.892 . 0 0 "[ . 1 . ]" 1
12 1 5 LEU H 1 6 GLN H 0.000 . 2.700 2.597 2.311 2.753 0.053 17 0 "[ . 1 . ]" 1
13 1 5 LEU HA 1 6 GLN H 0.000 . 3.500 3.392 2.908 3.524 0.024 1 0 "[ . 1 . ]" 1
14 1 3 CGU HA 1 6 GLN H 0.000 . 5.000 4.571 3.838 5.050 0.050 4 0 "[ . 1 . ]" 1
15 1 5 LEU QB 1 6 GLN H 0.000 . 6.000 3.284 2.170 3.741 . 0 0 "[ . 1 . ]" 1
16 1 5 LEU HG 1 6 GLN H 0.000 . 5.000 3.671 2.197 5.019 0.019 10 0 "[ . 1 . ]" 1
17 1 6 GLN H 1 7 CGU HG 0.000 . 5.000 4.262 3.471 5.120 0.120 12 0 "[ . 1 . ]" 1
18 1 5 LEU QD 1 6 GLN H 0.000 . 8.000 3.588 2.030 4.462 . 0 0 "[ . 1 . ]" 1
19 1 6 GLN HA 1 9 GLN QG 0.000 . 6.000 3.903 2.617 4.944 . 0 0 "[ . 1 . ]" 1
20 1 7 CGU HA 1 8 ASN H 0.000 . 3.500 3.451 3.269 3.501 0.001 14 0 "[ . 1 . ]" 1
21 1 8 ASN H 1 9 GLN HA 0.000 . 6.000 4.948 4.687 5.215 . 0 0 "[ . 1 . ]" 1
22 1 8 ASN H 1 8 ASN QB 0.000 . 3.700 2.338 2.113 2.604 . 0 0 "[ . 1 . ]" 1
23 1 7 CGU HB2 1 8 ASN H 0.000 . 4.500 3.083 2.450 3.702 . 0 0 "[ . 1 . ]" 1
24 1 8 ASN H 1 9 GLN QB 0.000 . 6.000 4.140 3.856 4.391 . 0 0 "[ . 1 . ]" 1
25 1 5 LEU QD 1 8 ASN H 0.000 . 9.000 4.618 3.868 5.589 . 0 0 "[ . 1 . ]" 1
26 1 8 ASN HA 1 11 LEU HB2 0.000 . 5.000 4.356 2.416 5.029 0.029 11 0 "[ . 1 . ]" 1
27 1 8 ASN HA 1 11 LEU HB3 0.000 . 5.000 3.810 2.488 4.773 . 0 0 "[ . 1 . ]" 1
28 1 8 ASN HA 1 11 LEU MD1 0.000 . 6.500 4.058 2.161 5.173 . 0 0 "[ . 1 . ]" 1
29 1 8 ASN H 1 9 GLN H 0.000 . 3.500 2.404 2.158 2.567 . 0 0 "[ . 1 . ]" 1
30 1 9 GLN H 1 11 LEU H 0.000 . 5.000 4.289 3.909 4.626 . 0 0 "[ . 1 . ]" 1
31 1 8 ASN HA 1 9 GLN H 0.000 . 3.500 3.375 3.228 3.527 0.027 9 0 "[ . 1 . ]" 1
32 1 7 CGU HA 1 9 GLN H 0.000 . 5.000 4.002 3.733 4.673 . 0 0 "[ . 1 . ]" 1
33 1 6 GLN HA 1 9 GLN H 0.000 . 3.500 3.442 3.143 3.553 0.053 11 0 "[ . 1 . ]" 1
34 1 8 ASN QB 1 9 GLN H 0.000 . 4.500 3.203 2.480 3.899 . 0 0 "[ . 1 . ]" 1
35 1 9 GLN H 1 9 GLN QG 0.000 . 4.500 3.318 2.139 4.036 . 0 0 "[ . 1 . ]" 1
36 1 9 GLN H 1 9 GLN QB 0.000 . 3.700 2.259 2.077 2.569 . 0 0 "[ . 1 . ]" 1
37 1 5 LEU QD 1 9 GLN H 0.000 . 9.000 4.584 3.581 6.311 . 0 0 "[ . 1 . ]" 1
38 1 9 GLN HA 1 12 ILE HB 0.000 . 4.500 3.343 2.449 4.212 . 0 0 "[ . 1 . ]" 1
39 1 9 GLN HA 1 12 ILE MD 0.000 . 6.500 4.269 2.167 5.359 . 0 0 "[ . 1 . ]" 1
40 1 10 CGU HA 1 13 ARG QB 0.000 . 4.500 2.912 2.235 4.042 . 0 0 "[ . 1 . ]" 1
41 1 10 CGU HA 1 11 LEU H 0.000 . 3.500 3.511 3.480 3.535 0.035 9 0 "[ . 1 . ]" 1
42 1 8 ASN HA 1 11 LEU H 0.000 . 3.500 3.281 2.937 3.522 0.022 9 0 "[ . 1 . ]" 1
43 1 11 LEU H 1 12 ILE HA 0.000 . 6.000 5.255 4.918 5.384 . 0 0 "[ . 1 . ]" 1
44 1 11 LEU H 1 11 LEU HG 0.000 . 3.500 2.868 1.871 3.552 0.052 4 0 "[ . 1 . ]" 1
45 1 10 CGU HB2 1 11 LEU H 0.000 . 3.500 2.593 2.302 2.942 . 0 0 "[ . 1 . ]" 1
46 1 8 ASN QB 1 11 LEU H 0.000 . 6.000 4.753 4.195 5.271 . 0 0 "[ . 1 . ]" 1
47 1 11 LEU H 1 12 ILE HB 0.000 . 6.000 4.798 4.147 5.255 . 0 0 "[ . 1 . ]" 1
48 1 10 CGU HG 1 11 LEU H 0.000 . 6.000 4.733 3.567 5.319 . 0 0 "[ . 1 . ]" 1
49 1 11 LEU HA 1 14 CGU HB2 0.000 . 4.500 3.055 2.174 4.059 . 0 0 "[ . 1 . ]" 1
50 1 11 LEU H 1 12 ILE H 0.000 . 2.700 2.597 2.276 2.729 0.029 9 0 "[ . 1 . ]" 1
51 1 11 LEU HA 1 12 ILE H 0.000 . 3.500 3.482 3.415 3.527 0.027 16 0 "[ . 1 . ]" 1
52 1 9 GLN HA 1 12 ILE H 0.000 . 3.500 3.538 3.486 3.583 0.083 15 0 "[ . 1 . ]" 1
53 1 10 CGU HA 1 12 ILE H 0.000 . 5.000 4.096 3.896 4.431 . 0 0 "[ . 1 . ]" 1
54 1 10 CGU HB2 1 12 ILE H 0.000 . 7.000 4.546 4.194 4.816 . 0 0 "[ . 1 . ]" 1
55 1 11 LEU QB 1 12 ILE H 0.000 . 4.500 3.352 2.643 3.750 . 0 0 "[ . 1 . ]" 1
56 1 11 LEU HG 1 12 ILE H 0.000 . 5.000 3.083 2.202 5.011 0.011 8 0 "[ . 1 . ]" 1
57 1 12 ILE H 1 12 ILE HB 0.000 . 2.700 2.487 2.084 2.687 . 0 0 "[ . 1 . ]" 1
58 1 12 ILE H 1 13 ARG H 0.000 . 2.700 2.446 2.051 2.668 . 0 0 "[ . 1 . ]" 1
59 1 10 CGU HA 1 13 ARG H 0.000 . 3.500 3.451 3.271 3.606 0.106 13 0 "[ . 1 . ]" 1
60 1 12 ILE HA 1 13 ARG H 0.000 . 3.500 3.470 3.331 3.529 0.029 3 0 "[ . 1 . ]" 1
61 1 13 ARG H 1 13 ARG QB 0.000 . 3.700 2.322 2.148 2.637 . 0 0 "[ . 1 . ]" 1
62 1 13 ARG H 1 13 ARG HG2 0.000 . 5.000 3.987 1.985 4.743 . 0 0 "[ . 1 . ]" 1
63 1 13 ARG H 1 13 ARG HG3 0.000 . 5.000 4.048 2.070 4.660 . 0 0 "[ . 1 . ]" 1
64 1 12 ILE MD 1 13 ARG H 0.000 . 7.500 4.769 4.313 5.286 . 0 0 "[ . 1 . ]" 1
65 1 13 ARG HA 1 16 SER QB 0.000 . 6.000 3.818 2.278 5.319 . 0 0 "[ . 1 . ]" 1
66 1 12 ILE HA 1 15 LYS H 0.000 . 5.000 3.639 2.635 4.782 . 0 0 "[ . 1 . ]" 1
67 1 13 ARG HA 1 15 LYS H 0.000 . 6.000 4.429 3.652 5.563 . 0 0 "[ . 1 . ]" 1
68 1 14 CGU HB2 1 15 LYS H 0.000 . 4.500 2.750 1.995 3.631 . 0 0 "[ . 1 . ]" 1
69 1 14 CGU HG 1 15 LYS H 0.000 . 6.000 4.200 2.450 5.316 . 0 0 "[ . 1 . ]" 1
70 1 15 LYS H 1 15 LYS QD 0.000 . 6.000 4.046 2.391 4.723 . 0 0 "[ . 1 . ]" 1
71 1 15 LYS H 1 15 LYS HG2 0.000 . 5.000 4.046 2.190 4.790 . 0 0 "[ . 1 . ]" 1
72 1 15 LYS H 1 15 LYS HG3 0.000 . 5.000 3.817 2.173 4.619 . 0 0 "[ . 1 . ]" 1
73 1 11 LEU MD1 1 15 LYS H 0.000 . 6.500 4.683 3.601 5.292 . 0 0 "[ . 1 . ]" 1
74 1 15 LYS H 1 16 SER H 0.000 . 3.500 2.700 2.075 3.134 . 0 0 "[ . 1 . ]" 1
75 1 15 LYS HA 1 16 SER H 0.000 . 3.500 3.256 2.738 3.525 0.025 11 0 "[ . 1 . ]" 1
76 1 15 LYS QB 1 16 SER H 0.000 . 4.500 3.141 1.837 3.889 . 0 0 "[ . 1 . ]" 1
77 1 13 ARG HA 1 16 SER H 0.000 . 5.000 4.058 3.288 5.000 0.000 1 0 "[ . 1 . ]" 1
78 1 16 SER HA 1 17 ASN H 0.000 . 3.500 2.775 2.100 3.511 0.011 11 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 2
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 15 LYS 0.000 0.000 . 0 "[ . 1 . ]"
1 16 SER 0.000 0.000 . 0 "[ . 1 . ]"
1 17 ASN 0.000 0.000 . 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 16 SER QB 1 17 ASN H 0.000 . 6.000 3.365 1.843 4.052 . 0 0 "[ . 1 . ]" 2
2 1 15 LYS QB 1 17 ASN H 0.000 . 6.000 4.603 2.610 5.189 . 0 0 "[ . 1 . ]" 2
stop_
save_
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