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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381718 |
1j7o   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1j7o
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 58
_Distance_constraint_stats_list.Viol_count 35
_Distance_constraint_stats_list.Viol_total 7.343
_Distance_constraint_stats_list.Viol_max 0.136
_Distance_constraint_stats_list.Viol_rms 0.0341
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0141
_Distance_constraint_stats_list.Viol_average_violations_only 0.0699
_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 6 GLU 0.000 0.000 . 0 "[ ]"
1 7 GLU 0.000 0.000 . 0 "[ ]"
1 8 GLN 0.000 0.000 . 0 "[ ]"
1 9 ILE 0.516 0.136 1 0 "[ ]"
1 10 ALA 0.024 0.015 3 0 "[ ]"
1 11 GLU 0.000 0.000 . 0 "[ ]"
1 12 PHE 0.365 0.115 2 0 "[ ]"
1 13 LYS 0.516 0.136 1 0 "[ ]"
1 14 GLU 0.024 0.015 3 0 "[ ]"
1 15 ALA 0.000 0.000 . 0 "[ ]"
1 16 PHE 0.365 0.115 2 0 "[ ]"
1 17 SER 0.000 0.000 . 0 "[ ]"
1 18 LEU 0.000 0.000 . 0 "[ ]"
1 27 ILE 0.378 0.135 2 0 "[ ]"
1 29 THR 0.107 0.099 3 0 "[ ]"
1 30 LYS 0.000 0.000 . 0 "[ ]"
1 31 GLU 0.000 0.000 . 0 "[ ]"
1 32 LEU 0.000 0.000 . 0 "[ ]"
1 33 GLY 0.269 0.136 2 0 "[ ]"
1 34 THR 0.000 0.000 . 0 "[ ]"
1 35 VAL 0.000 0.000 . 0 "[ ]"
1 36 MET 0.000 0.000 . 0 "[ ]"
1 37 ARG 0.162 0.136 2 0 "[ ]"
1 38 SER 0.000 0.000 . 0 "[ ]"
1 45 GLU 0.000 0.000 . 0 "[ ]"
1 46 ALA 0.000 0.000 . 0 "[ ]"
1 47 GLU 0.271 0.113 1 0 "[ ]"
1 48 LEU 0.000 0.000 . 0 "[ ]"
1 49 GLN 0.398 0.105 2 0 "[ ]"
1 50 ASP 0.015 0.012 2 0 "[ ]"
1 51 MET 0.271 0.113 1 0 "[ ]"
1 52 ILE 0.000 0.000 . 0 "[ ]"
1 53 ASN 0.398 0.105 2 0 "[ ]"
1 54 GLU 0.015 0.012 2 0 "[ ]"
1 63 ILE 0.378 0.135 2 0 "[ ]"
1 65 PHE 0.093 0.093 2 0 "[ ]"
1 66 PRO 0.000 0.000 . 0 "[ ]"
1 67 GLU 0.000 0.000 . 0 "[ ]"
1 68 PHE 0.119 0.071 3 0 "[ ]"
1 69 LEU 0.093 0.093 2 0 "[ ]"
1 70 THR 0.000 0.000 . 0 "[ ]"
1 71 MET 0.000 0.000 . 0 "[ ]"
1 72 MET 0.119 0.071 3 0 "[ ]"
1 73 ALA 0.000 0.000 . 0 "[ ]"
1 74 ARG 0.000 0.000 . 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 6 GLU O 1 10 ALA H 2.000 . 2.200 2.097 2.068 2.119 . 0 0 "[ ]" 1
2 1 6 GLU O 1 10 ALA N 3.000 2.800 3.200 3.032 3.015 3.044 . 0 0 "[ ]" 1
3 1 7 GLU O 1 11 GLU H 2.000 . 2.200 1.961 1.918 2.005 . 0 0 "[ ]" 1
4 1 7 GLU O 1 11 GLU N 3.000 2.800 3.200 2.915 2.872 2.949 . 0 0 "[ ]" 1
5 1 8 GLN O 1 12 PHE H 2.000 . 2.200 2.147 2.130 2.169 . 0 0 "[ ]" 1
6 1 8 GLN O 1 12 PHE N 3.000 2.800 3.200 3.102 3.082 3.120 . 0 0 "[ ]" 1
7 1 9 ILE O 1 13 LYS H 2.000 . 2.200 1.751 1.730 1.765 0.070 3 0 "[ ]" 1
8 1 9 ILE O 1 13 LYS N 3.000 2.800 3.200 2.678 2.664 2.698 0.136 1 0 "[ ]" 1
9 1 10 ALA O 1 14 GLU H 2.000 . 2.200 1.863 1.822 1.916 . 0 0 "[ ]" 1
10 1 10 ALA O 1 14 GLU N 3.000 2.800 3.200 2.813 2.785 2.862 0.015 3 0 "[ ]" 1
11 1 11 GLU O 1 15 ALA H 2.000 . 2.200 2.118 2.114 2.122 . 0 0 "[ ]" 1
12 1 11 GLU O 1 15 ALA N 3.000 2.800 3.200 3.033 3.023 3.040 . 0 0 "[ ]" 1
13 1 12 PHE O 1 16 PHE H 2.000 . 2.200 1.796 1.771 1.818 0.029 2 0 "[ ]" 1
14 1 12 PHE O 1 16 PHE N 3.000 2.800 3.200 2.688 2.685 2.693 0.115 2 0 "[ ]" 1
15 1 13 LYS O 1 17 SER H 2.000 . 2.200 2.081 2.063 2.104 . 0 0 "[ ]" 1
16 1 13 LYS O 1 17 SER N 3.000 2.800 3.200 3.032 3.014 3.052 . 0 0 "[ ]" 1
17 1 14 GLU O 1 18 LEU H 2.000 . 2.200 2.155 2.120 2.195 . 0 0 "[ ]" 1
18 1 14 GLU O 1 18 LEU N 3.000 2.800 3.200 3.091 3.068 3.114 . 0 0 "[ ]" 1
19 1 27 ILE H 1 63 ILE O 2.000 . 2.200 1.882 1.697 2.149 0.103 2 0 "[ ]" 1
20 1 27 ILE N 1 63 ILE O 3.000 2.800 3.200 2.762 2.665 2.932 0.135 2 0 "[ ]" 1
21 1 27 ILE O 1 63 ILE H 2.000 . 2.200 2.181 2.140 2.230 0.030 3 0 "[ ]" 1
22 1 27 ILE O 1 63 ILE N 3.000 2.800 3.200 3.122 3.069 3.188 . 0 0 "[ ]" 1
23 1 29 THR O 1 33 GLY H 2.000 . 2.200 1.908 1.792 2.008 0.008 3 0 "[ ]" 1
24 1 29 THR O 1 33 GLY N 3.000 2.800 3.200 2.818 2.701 2.926 0.099 3 0 "[ ]" 1
25 1 30 LYS O 1 34 THR H 2.000 . 2.200 2.154 2.146 2.160 . 0 0 "[ ]" 1
26 1 30 LYS O 1 34 THR N 3.000 2.800 3.200 3.091 3.080 3.100 . 0 0 "[ ]" 1
27 1 31 GLU O 1 35 VAL H 2.000 . 2.200 2.142 2.136 2.152 . 0 0 "[ ]" 1
28 1 31 GLU O 1 35 VAL N 3.000 2.800 3.200 3.114 3.111 3.116 . 0 0 "[ ]" 1
29 1 32 LEU O 1 36 MET H 2.000 . 2.200 2.003 1.979 2.034 . 0 0 "[ ]" 1
30 1 32 LEU O 1 36 MET N 3.000 2.800 3.200 2.919 2.857 2.956 . 0 0 "[ ]" 1
31 1 33 GLY O 1 37 ARG H 2.000 . 2.200 1.893 1.774 1.958 0.026 2 0 "[ ]" 1
32 1 33 GLY O 1 37 ARG N 3.000 2.800 3.200 2.780 2.664 2.848 0.136 2 0 "[ ]" 1
33 1 34 THR O 1 38 SER H 2.000 . 2.200 2.147 2.137 2.156 . 0 0 "[ ]" 1
34 1 34 THR O 1 38 SER N 3.000 2.800 3.200 2.978 2.975 2.981 . 0 0 "[ ]" 1
35 1 45 GLU O 1 49 GLN H 2.000 . 2.200 2.024 2.010 2.037 . 0 0 "[ ]" 1
36 1 45 GLU O 1 49 GLN N 3.000 2.800 3.200 2.978 2.968 2.988 . 0 0 "[ ]" 1
37 1 46 ALA O 1 50 ASP H 2.000 . 2.200 2.097 2.080 2.112 . 0 0 "[ ]" 1
38 1 46 ALA O 1 50 ASP N 3.000 2.800 3.200 3.046 3.035 3.060 . 0 0 "[ ]" 1
39 1 47 GLU O 1 51 MET H 2.000 . 2.200 1.815 1.734 1.939 0.066 1 0 "[ ]" 1
40 1 47 GLU O 1 51 MET N 3.000 2.800 3.200 2.772 2.687 2.892 0.113 1 0 "[ ]" 1
41 1 48 LEU O 1 52 ILE H 2.000 . 2.200 1.953 1.905 2.010 . 0 0 "[ ]" 1
42 1 48 LEU O 1 52 ILE N 3.000 2.800 3.200 2.880 2.838 2.948 . 0 0 "[ ]" 1
43 1 49 GLN O 1 53 ASN H 2.000 . 2.200 1.766 1.725 1.823 0.075 2 0 "[ ]" 1
44 1 49 GLN O 1 53 ASN N 3.000 2.800 3.200 2.709 2.695 2.734 0.105 2 0 "[ ]" 1
45 1 50 ASP O 1 54 GLU H 2.000 . 2.200 1.877 1.851 1.911 . 0 0 "[ ]" 1
46 1 50 ASP O 1 54 GLU N 3.000 2.800 3.200 2.820 2.788 2.874 0.012 2 0 "[ ]" 1
47 1 65 PHE O 1 69 LEU H 2.000 . 2.200 1.911 1.823 2.011 . 0 0 "[ ]" 1
48 1 65 PHE O 1 69 LEU N 3.000 2.800 3.200 2.808 2.707 2.918 0.093 2 0 "[ ]" 1
49 1 66 PRO O 1 70 THR H 2.000 . 2.200 2.148 2.138 2.161 . 0 0 "[ ]" 1
50 1 66 PRO O 1 70 THR N 3.000 2.800 3.200 3.114 3.100 3.121 . 0 0 "[ ]" 1
51 1 67 GLU O 1 71 MET H 2.000 . 2.200 2.057 2.006 2.113 . 0 0 "[ ]" 1
52 1 67 GLU O 1 71 MET N 3.000 2.800 3.200 3.034 2.982 3.092 . 0 0 "[ ]" 1
53 1 68 PHE O 1 72 MET H 2.000 . 2.200 1.893 1.752 1.991 0.048 3 0 "[ ]" 1
54 1 68 PHE O 1 72 MET N 3.000 2.800 3.200 2.870 2.729 2.967 0.071 3 0 "[ ]" 1
55 1 69 LEU O 1 73 ALA H 2.000 . 2.200 2.063 1.941 2.126 . 0 0 "[ ]" 1
56 1 69 LEU O 1 73 ALA N 3.000 2.800 3.200 2.984 2.876 3.040 . 0 0 "[ ]" 1
57 1 70 THR O 1 74 ARG H 2.000 . 2.200 2.145 2.137 2.156 . 0 0 "[ ]" 1
58 1 70 THR O 1 74 ARG N 3.000 2.800 3.200 3.009 2.998 3.022 . 0 0 "[ ]" 1
stop_
save_
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