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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381765 |
1j7p   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1j7p
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 44
_Distance_constraint_stats_list.Viol_count 37
_Distance_constraint_stats_list.Viol_total 3.728
_Distance_constraint_stats_list.Viol_max 0.105
_Distance_constraint_stats_list.Viol_rms 0.0214
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0094
_Distance_constraint_stats_list.Viol_average_violations_only 0.0336
_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 GLU 0.100 0.076 2 0 "[ ]"
1 3 GLU 0.020 0.020 2 0 "[ ]"
1 4 ILE 0.007 0.007 1 0 "[ ]"
1 5 ARG 0.000 0.000 . 0 "[ ]"
1 6 GLU 0.100 0.076 2 0 "[ ]"
1 7 ALA 0.020 0.020 2 0 "[ ]"
1 8 PHE 0.007 0.007 1 0 "[ ]"
1 9 ARG 0.000 0.000 . 0 "[ ]"
1 10 VAL 0.000 0.000 . 0 "[ ]"
1 19 ILE 0.021 0.021 1 0 "[ ]"
1 21 ALA 0.122 0.053 2 0 "[ ]"
1 22 ALA 0.274 0.097 3 0 "[ ]"
1 23 GLU 0.060 0.030 1 0 "[ ]"
1 24 LEU 0.000 0.000 . 0 "[ ]"
1 25 ARG 0.122 0.053 2 0 "[ ]"
1 26 HIS 0.357 0.097 3 0 "[ ]"
1 27 VAL 0.060 0.030 1 0 "[ ]"
1 28 MET 0.000 0.000 . 0 "[ ]"
1 29 THR 0.000 0.000 . 0 "[ ]"
1 30 ASN 0.083 0.040 1 0 "[ ]"
1 37 ASP 0.000 0.000 . 0 "[ ]"
1 38 GLU 0.000 0.000 . 0 "[ ]"
1 39 GLU 0.274 0.105 2 0 "[ ]"
1 40 VAL 0.071 0.049 1 0 "[ ]"
1 41 ASP 0.051 0.027 3 0 "[ ]"
1 42 GLU 0.000 0.000 . 0 "[ ]"
1 43 MET 0.274 0.105 2 0 "[ ]"
1 44 ILE 0.071 0.049 1 0 "[ ]"
1 45 ARG 0.051 0.027 3 0 "[ ]"
1 46 GLU 0.000 0.000 . 0 "[ ]"
1 55 VAL 0.021 0.021 1 0 "[ ]"
1 58 GLU 0.161 0.041 2 0 "[ ]"
1 59 GLU 0.000 0.000 . 0 "[ ]"
1 60 PHE 0.000 0.000 . 0 "[ ]"
1 62 GLN 0.161 0.041 2 0 "[ ]"
1 63 MET 0.000 0.000 . 0 "[ ]"
1 64 MET 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 2 GLU O 1 6 GLU H 1.900 . 2.100 1.825 1.714 2.046 . 0 0 "[ ]" 1
2 1 2 GLU O 1 6 GLU N 2.900 2.700 3.100 2.771 2.624 3.013 0.076 2 0 "[ ]" 1
3 1 3 GLU O 1 7 ALA H 1.900 . 2.100 1.984 1.858 2.120 0.020 2 0 "[ ]" 1
4 1 3 GLU O 1 7 ALA N 2.900 2.700 3.100 2.924 2.818 3.067 . 0 0 "[ ]" 1
5 1 4 ILE O 1 8 PHE H 1.900 . 2.100 1.869 1.791 1.959 . 0 0 "[ ]" 1
6 1 4 ILE O 1 8 PHE N 2.900 2.700 3.100 2.783 2.693 2.869 0.007 1 0 "[ ]" 1
7 1 5 ARG O 1 9 ARG H 1.900 . 2.100 1.840 1.833 1.852 . 0 0 "[ ]" 1
8 1 5 ARG O 1 9 ARG N 2.900 2.700 3.100 2.763 2.749 2.777 . 0 0 "[ ]" 1
9 1 6 GLU O 1 10 VAL H 1.900 . 2.100 1.857 1.800 1.928 . 0 0 "[ ]" 1
10 1 6 GLU O 1 10 VAL N 2.900 2.700 3.100 2.759 2.713 2.812 . 0 0 "[ ]" 1
11 1 19 ILE H 1 55 VAL O 1.900 . 2.100 1.944 1.809 2.019 . 0 0 "[ ]" 1
12 1 19 ILE N 1 55 VAL O 2.900 2.700 3.100 2.890 2.778 2.982 . 0 0 "[ ]" 1
13 1 19 ILE O 1 55 VAL H 1.900 . 2.100 2.096 2.082 2.121 0.021 1 0 "[ ]" 1
14 1 19 ILE O 1 55 VAL N 2.900 2.700 3.100 3.028 2.964 3.060 . 0 0 "[ ]" 1
15 1 21 ALA O 1 25 ARG H 1.900 . 2.100 2.141 2.133 2.153 0.053 2 0 "[ ]" 1
16 1 21 ALA O 1 25 ARG N 2.900 2.700 3.100 3.008 2.997 3.023 . 0 0 "[ ]" 1
17 1 22 ALA O 1 26 HIS H 1.900 . 2.100 2.191 2.182 2.197 0.097 3 0 "[ ]" 1
18 1 22 ALA O 1 26 HIS N 2.900 2.700 3.100 3.043 3.029 3.068 . 0 0 "[ ]" 1
19 1 23 GLU O 1 27 VAL H 1.900 . 2.100 2.119 2.107 2.130 0.030 1 0 "[ ]" 1
20 1 23 GLU O 1 27 VAL N 2.900 2.700 3.100 3.091 3.079 3.103 0.003 1 0 "[ ]" 1
21 1 24 LEU O 1 28 MET H 1.900 . 2.100 1.882 1.827 1.914 . 0 0 "[ ]" 1
22 1 24 LEU O 1 28 MET N 2.900 2.700 3.100 2.816 2.786 2.838 . 0 0 "[ ]" 1
23 1 25 ARG O 1 29 THR H 1.900 . 2.100 1.923 1.900 1.947 . 0 0 "[ ]" 1
24 1 25 ARG O 1 29 THR N 2.900 2.700 3.100 2.795 2.780 2.802 . 0 0 "[ ]" 1
25 1 26 HIS O 1 30 ASN H 1.900 . 2.100 2.127 2.107 2.140 0.040 1 0 "[ ]" 1
26 1 26 HIS O 1 30 ASN N 2.900 2.700 3.100 3.087 3.058 3.103 0.003 1 0 "[ ]" 1
27 1 37 ASP O 1 41 ASP H 1.900 . 2.100 1.997 1.839 2.093 . 0 0 "[ ]" 1
28 1 37 ASP O 1 41 ASP N 2.900 2.700 3.100 2.890 2.800 2.944 . 0 0 "[ ]" 1
29 1 38 GLU O 1 42 GLU H 1.900 . 2.100 1.910 1.861 1.950 . 0 0 "[ ]" 1
30 1 38 GLU O 1 42 GLU N 2.900 2.700 3.100 2.841 2.803 2.871 . 0 0 "[ ]" 1
31 1 39 GLU O 1 43 MET H 1.900 . 2.100 2.180 2.164 2.205 0.105 2 0 "[ ]" 1
32 1 39 GLU O 1 43 MET N 2.900 2.700 3.100 3.111 3.102 3.121 0.021 1 0 "[ ]" 1
33 1 40 VAL O 1 44 ILE H 1.900 . 2.100 1.803 1.684 1.985 0.016 1 0 "[ ]" 1
34 1 40 VAL O 1 44 ILE N 2.900 2.700 3.100 2.756 2.651 2.924 0.049 1 0 "[ ]" 1
35 1 41 ASP O 1 45 ARG H 1.900 . 2.100 1.733 1.696 1.786 0.004 3 0 "[ ]" 1
36 1 41 ASP O 1 45 ARG N 2.900 2.700 3.100 2.705 2.673 2.762 0.027 3 0 "[ ]" 1
37 1 42 GLU O 1 46 GLU H 1.900 . 2.100 1.983 1.946 2.022 . 0 0 "[ ]" 1
38 1 42 GLU O 1 46 GLU N 2.900 2.700 3.100 2.914 2.854 2.952 . 0 0 "[ ]" 1
39 1 58 GLU O 1 62 GLN H 1.900 . 2.100 2.137 2.135 2.141 0.041 2 0 "[ ]" 1
40 1 58 GLU O 1 62 GLN N 2.900 2.700 3.100 3.116 3.114 3.120 0.020 2 0 "[ ]" 1
41 1 59 GLU O 1 63 MET H 1.900 . 2.100 1.936 1.884 1.969 . 0 0 "[ ]" 1
42 1 59 GLU O 1 63 MET N 2.900 2.700 3.100 2.889 2.840 2.922 . 0 0 "[ ]" 1
43 1 60 PHE O 1 64 MET H 1.900 . 2.100 1.955 1.913 2.010 . 0 0 "[ ]" 1
44 1 60 PHE O 1 64 MET N 2.900 2.700 3.100 2.872 2.821 2.899 . 0 0 "[ ]" 1
stop_
save_
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