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 |
|
|
396267 |
1sf0   |
6187 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1sf0
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 89
_Distance_constraint_stats_list.Viol_count 23
_Distance_constraint_stats_list.Viol_total 4.261
_Distance_constraint_stats_list.Viol_max 0.958
_Distance_constraint_stats_list.Viol_rms 0.1425
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0479
_Distance_constraint_stats_list.Viol_average_violations_only 0.1853
_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 10 LYS 0.958 0.958 1 1 [+]
1 11 MET 0.958 0.958 1 1 [+]
1 12 ILE 0.000 0.000 . 0 "[ ]"
1 13 LYS 0.343 0.343 1 0 "[ ]"
1 14 VAL 0.000 0.000 . 0 "[ ]"
1 15 LYS 0.271 0.271 1 0 "[ ]"
1 18 GLY 0.065 0.065 1 0 "[ ]"
1 19 ARG 0.065 0.065 1 0 "[ ]"
1 20 ASN 0.000 0.000 . 0 "[ ]"
1 21 ILE 0.000 0.000 . 0 "[ ]"
1 28 ARG 0.016 0.016 1 0 "[ ]"
1 29 GLU 0.016 0.016 1 0 "[ ]"
1 30 GLY 0.000 0.000 . 0 "[ ]"
1 31 MET 0.000 0.000 . 0 "[ ]"
1 32 LYS 0.000 0.000 . 0 "[ ]"
1 33 VAL 0.110 0.094 1 0 "[ ]"
1 34 ARG 0.318 0.147 1 0 "[ ]"
1 35 ASP 0.077 0.077 1 0 "[ ]"
1 36 ILE 0.079 0.079 1 0 "[ ]"
1 37 LEU 0.079 0.079 1 0 "[ ]"
1 38 ARG 0.104 0.079 1 0 "[ ]"
1 39 ALA 0.439 0.360 1 0 "[ ]"
1 40 VAL 0.000 0.000 . 0 "[ ]"
1 41 GLY 0.025 0.025 1 0 "[ ]"
1 42 PHE 0.441 0.360 1 0 "[ ]"
1 43 ASN 0.082 0.082 1 0 "[ ]"
1 44 THR 0.000 0.000 . 0 "[ ]"
1 45 GLU 0.621 0.621 1 1 [+]
1 46 SER 0.621 0.621 1 1 [+]
1 47 ALA 0.000 0.000 . 0 "[ ]"
1 48 ILE 0.000 0.000 . 0 "[ ]"
1 49 ALA 0.000 0.000 . 0 "[ ]"
1 50 LYS 0.000 0.000 . 0 "[ ]"
1 51 VAL 0.000 0.000 . 0 "[ ]"
1 52 ASN 0.027 0.023 1 0 "[ ]"
1 53 GLY 0.462 0.439 1 0 "[ ]"
1 54 LYS 0.439 0.439 1 0 "[ ]"
1 55 VAL 0.000 0.000 . 0 "[ ]"
1 56 VAL 0.000 0.000 . 0 "[ ]"
1 58 GLU 0.000 0.000 . 0 "[ ]"
1 59 ASP 0.147 0.147 1 0 "[ ]"
1 60 ASP 0.000 0.000 . 0 "[ ]"
1 61 GLU 0.000 0.000 . 0 "[ ]"
1 62 VAL 0.016 0.016 1 0 "[ ]"
1 63 LYS 0.000 0.000 . 0 "[ ]"
1 64 ASP 0.353 0.290 1 0 "[ ]"
1 65 GLY 0.138 0.075 1 0 "[ ]"
1 66 ASP 0.708 0.343 1 0 "[ ]"
1 67 PHE 0.094 0.089 1 0 "[ ]"
1 68 VAL 0.089 0.089 1 0 "[ ]"
1 69 GLU 0.000 0.000 . 0 "[ ]"
1 70 VAL 0.271 0.271 1 0 "[ ]"
1 71 ILE 0.000 0.000 . 0 "[ ]"
1 73 VAL 0.046 0.046 1 0 "[ ]"
1 74 VAL 0.046 0.046 1 0 "[ ]"
1 75 SER 0.000 0.000 . 0 "[ ]"
1 76 GLY 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 10 LYS H 1 11 MET H 2.700 . 3.100 4.058 4.058 4.058 0.958 1 1 [+] 1
2 1 10 LYS HA 1 11 MET H 2.700 . 2.900 2.208 2.208 2.208 . 0 0 "[ ]" 1
3 1 11 MET HA 1 12 ILE H 2.700 . 2.900 2.330 2.330 2.330 . 0 0 "[ ]" 1
4 1 12 ILE H 1 13 LYS H 5.000 . 5.400 4.469 4.469 4.469 . 0 0 "[ ]" 1
5 1 12 ILE HA 1 13 LYS H 2.700 . 2.900 2.340 2.340 2.340 . 0 0 "[ ]" 1
6 1 13 LYS H 1 14 VAL H 5.000 . 5.400 4.356 4.356 4.356 . 0 0 "[ ]" 1
7 1 13 LYS H 1 66 ASP H 5.000 . 5.400 5.743 5.743 5.743 0.343 1 0 "[ ]" 1
8 1 13 LYS H 1 67 PHE HA 3.300 . 3.500 1.942 1.942 1.942 . 0 0 "[ ]" 1
9 1 13 LYS HA 1 14 VAL H 2.700 . 2.900 2.197 2.197 2.197 . 0 0 "[ ]" 1
10 1 14 VAL H 1 15 LYS H 5.000 . 5.400 4.554 4.554 4.554 . 0 0 "[ ]" 1
11 1 15 LYS H 1 70 VAL H 3.300 . 3.700 3.971 3.971 3.971 0.271 1 0 "[ ]" 1
12 1 18 GLY H 1 19 ARG H 2.700 . 3.100 2.724 2.724 2.724 . 0 0 "[ ]" 1
13 1 18 GLY HA2 1 19 ARG H 3.300 . 3.500 2.828 2.828 2.828 . 0 0 "[ ]" 1
14 1 18 GLY HA3 1 19 ARG H 3.300 . 3.500 3.565 3.565 3.565 0.065 1 0 "[ ]" 1
15 1 19 ARG H 1 20 ASN H 2.700 . 3.100 2.100 2.100 2.100 . 0 0 "[ ]" 1
16 1 20 ASN H 1 21 ILE H 3.300 . 3.700 2.669 2.669 2.669 . 0 0 "[ ]" 1
17 1 20 ASN HA 1 21 ILE H 2.700 . 2.900 2.657 2.657 2.657 . 0 0 "[ ]" 1
18 1 28 ARG H 1 29 GLU H 5.000 . 5.400 3.087 3.087 3.087 . 0 0 "[ ]" 1
19 1 28 ARG HA 1 29 GLU H 3.300 . 3.500 3.516 3.516 3.516 0.016 1 0 "[ ]" 1
20 1 29 GLU HA 1 30 GLY H 2.700 . 2.900 2.199 2.199 2.199 . 0 0 "[ ]" 1
21 1 30 GLY H 1 31 MET H 2.700 . 3.100 2.643 2.643 2.643 . 0 0 "[ ]" 1
22 1 30 GLY HA3 1 31 MET H 3.300 . 3.500 2.994 2.994 2.994 . 0 0 "[ ]" 1
23 1 31 MET H 1 32 LYS H 5.000 . 5.400 4.533 4.533 4.533 . 0 0 "[ ]" 1
24 1 31 MET HA 1 32 LYS H 2.700 . 2.900 2.735 2.735 2.735 . 0 0 "[ ]" 1
25 1 32 LYS HA 1 33 VAL H 2.700 . 2.900 2.246 2.246 2.246 . 0 0 "[ ]" 1
26 1 32 LYS HA 1 35 ASP H 5.000 . 5.200 4.973 4.973 4.973 . 0 0 "[ ]" 1
27 1 32 LYS HA 1 61 GLU H 5.000 . 5.200 4.831 4.831 4.831 . 0 0 "[ ]" 1
28 1 33 VAL H 1 62 VAL H 5.000 . 5.400 1.784 1.784 1.784 0.016 1 0 "[ ]" 1
29 1 33 VAL HA 1 34 ARG H 3.300 . 3.500 3.594 3.594 3.594 0.094 1 0 "[ ]" 1
30 1 34 ARG H 1 35 ASP H 2.700 . 3.100 3.177 3.177 3.177 0.077 1 0 "[ ]" 1
31 1 34 ARG H 1 59 ASP HA 3.300 . 3.500 3.647 3.647 3.647 0.147 1 0 "[ ]" 1
32 1 35 ASP HA 1 36 ILE H 5.000 . 5.200 3.586 3.586 3.586 . 0 0 "[ ]" 1
33 1 35 ASP HA 1 38 ARG H 3.300 . 3.500 3.484 3.484 3.484 . 0 0 "[ ]" 1
34 1 36 ILE H 1 37 LEU H 2.700 . 3.100 2.946 2.946 2.946 . 0 0 "[ ]" 1
35 1 36 ILE HA 1 39 ALA H 3.300 . 3.500 3.579 3.579 3.579 0.079 1 0 "[ ]" 1
36 1 37 LEU HA 1 38 ARG H 3.300 . 3.500 3.579 3.579 3.579 0.079 1 0 "[ ]" 1
37 1 38 ARG HA 1 41 GLY H 3.300 . 3.500 3.525 3.525 3.525 0.025 1 0 "[ ]" 1
38 1 39 ALA H 1 40 VAL H 2.700 . 3.100 2.497 2.497 2.497 . 0 0 "[ ]" 1
39 1 39 ALA HA 1 40 VAL H 3.300 . 3.500 3.416 3.416 3.416 . 0 0 "[ ]" 1
40 1 39 ALA HA 1 42 PHE H 5.000 . 5.200 5.560 5.560 5.560 0.360 1 0 "[ ]" 1
41 1 40 VAL H 1 42 PHE H 3.300 . 3.700 2.934 2.934 2.934 . 0 0 "[ ]" 1
42 1 40 VAL HA 1 41 GLY H 3.300 . 3.500 3.101 3.101 3.101 . 0 0 "[ ]" 1
43 1 41 GLY H 1 42 PHE H 2.700 . 3.100 2.525 2.525 2.525 . 0 0 "[ ]" 1
44 1 41 GLY HA2 1 42 PHE H 3.300 . 3.500 3.088 3.088 3.088 . 0 0 "[ ]" 1
45 1 41 GLY HA3 1 42 PHE H 3.300 . 3.500 3.452 3.452 3.452 . 0 0 "[ ]" 1
46 1 42 PHE H 1 43 ASN H 3.300 . 3.700 3.782 3.782 3.782 0.082 1 0 "[ ]" 1
47 1 43 ASN H 1 44 THR H 3.300 . 3.700 3.367 3.367 3.367 . 0 0 "[ ]" 1
48 1 43 ASN HA 1 44 THR H 2.700 . 2.900 2.745 2.745 2.745 . 0 0 "[ ]" 1
49 1 45 GLU H 1 46 SER H 2.700 . 3.100 2.139 2.139 2.139 . 0 0 "[ ]" 1
50 1 45 GLU HA 1 46 SER H 2.700 . 2.900 3.521 3.521 3.521 0.621 1 1 [+] 1
51 1 46 SER HA 1 47 ALA H 2.700 . 2.900 2.689 2.689 2.689 . 0 0 "[ ]" 1
52 1 47 ALA HA 1 48 ILE H 3.300 . 3.500 2.355 2.355 2.355 . 0 0 "[ ]" 1
53 1 48 ILE HA 1 49 ALA H 2.700 . 2.900 2.257 2.257 2.257 . 0 0 "[ ]" 1
54 1 49 ALA H 1 56 VAL H 5.000 . 5.400 4.945 4.945 4.945 . 0 0 "[ ]" 1
55 1 49 ALA HA 1 50 LYS H 2.700 . 2.900 2.205 2.205 2.205 . 0 0 "[ ]" 1
56 1 50 LYS HA 1 56 VAL H 3.300 . 3.500 2.842 2.842 2.842 . 0 0 "[ ]" 1
57 1 51 VAL H 1 52 ASN H 5.000 . 5.400 4.474 4.474 4.474 . 0 0 "[ ]" 1
58 1 51 VAL H 1 54 LYS H 3.300 . 3.700 3.462 3.462 3.462 . 0 0 "[ ]" 1
59 1 51 VAL H 1 56 VAL H 5.000 . 5.400 4.644 4.644 4.644 . 0 0 "[ ]" 1
60 1 51 VAL HA 1 52 ASN H 2.700 . 2.900 2.294 2.294 2.294 . 0 0 "[ ]" 1
61 1 52 ASN H 1 53 GLY H 3.300 . 3.700 2.808 2.808 2.808 . 0 0 "[ ]" 1
62 1 52 ASN H 1 54 LYS H 5.000 . 5.400 4.123 4.123 4.123 . 0 0 "[ ]" 1
63 1 52 ASN H 1 67 PHE H 5.000 . 5.400 5.404 5.404 5.404 0.004 1 0 "[ ]" 1
64 1 52 ASN HA 1 53 GLY H 2.700 . 2.900 2.923 2.923 2.923 0.023 1 0 "[ ]" 1
65 1 53 GLY H 1 54 LYS H 3.300 . 3.700 2.688 2.688 2.688 . 0 0 "[ ]" 1
66 1 53 GLY HA2 1 54 LYS H 2.700 . 2.900 3.339 3.339 3.339 0.439 1 0 "[ ]" 1
67 1 53 GLY HA3 1 54 LYS H 3.300 . 3.500 3.244 3.244 3.244 . 0 0 "[ ]" 1
68 1 54 LYS H 1 55 VAL H 5.000 . 5.400 4.570 4.570 4.570 . 0 0 "[ ]" 1
69 1 55 VAL HA 1 56 VAL H 2.700 . 2.900 2.345 2.345 2.345 . 0 0 "[ ]" 1
70 1 58 GLU H 1 59 ASP H 3.300 . 3.700 2.672 2.672 2.672 . 0 0 "[ ]" 1
71 1 58 GLU HA 1 59 ASP H 3.300 . 3.500 3.494 3.494 3.494 . 0 0 "[ ]" 1
72 1 60 ASP H 1 61 GLU H 5.000 . 5.400 4.263 4.263 4.263 . 0 0 "[ ]" 1
73 1 61 GLU H 1 62 VAL H 5.000 . 5.400 4.698 4.698 4.698 . 0 0 "[ ]" 1
74 1 61 GLU HA 1 62 VAL H 2.700 . 2.900 2.360 2.360 2.360 . 0 0 "[ ]" 1
75 1 62 VAL H 1 63 LYS H 5.000 . 5.400 4.497 4.497 4.497 . 0 0 "[ ]" 1
76 1 63 LYS H 1 64 ASP H 5.000 . 5.400 4.166 4.166 4.166 . 0 0 "[ ]" 1
77 1 63 LYS H 1 66 ASP H 5.000 . 5.400 3.804 3.804 3.804 . 0 0 "[ ]" 1
78 1 64 ASP H 1 65 GLY H 5.000 . 5.400 3.023 3.023 3.023 . 0 0 "[ ]" 1
79 1 64 ASP HA 1 65 GLY H 2.700 . 2.900 2.963 2.963 2.963 0.063 1 0 "[ ]" 1
80 1 64 ASP HA 1 66 ASP H 5.000 . 5.200 5.490 5.490 5.490 0.290 1 0 "[ ]" 1
81 1 65 GLY HA2 1 66 ASP H 3.300 . 3.500 2.499 2.499 2.499 . 0 0 "[ ]" 1
82 1 65 GLY HA3 1 66 ASP H 3.300 . 3.500 3.575 3.575 3.575 0.075 1 0 "[ ]" 1
83 1 66 ASP HA 1 67 PHE H 2.700 . 2.900 2.371 2.371 2.371 . 0 0 "[ ]" 1
84 1 67 PHE HA 1 68 VAL H 2.700 . 2.900 2.989 2.989 2.989 0.089 1 0 "[ ]" 1
85 1 69 GLU HA 1 70 VAL H 2.700 . 2.900 2.175 2.175 2.175 . 0 0 "[ ]" 1
86 1 70 VAL HA 1 71 ILE H 2.700 . 2.900 2.206 2.206 2.206 . 0 0 "[ ]" 1
87 1 73 VAL HA 1 74 VAL H 2.700 . 2.900 2.946 2.946 2.946 0.046 1 0 "[ ]" 1
88 1 74 VAL HA 1 75 SER H 2.700 . 2.900 2.493 2.493 2.493 . 0 0 "[ ]" 1
89 1 75 SER HA 1 76 GLY H 3.300 . 3.500 2.241 2.241 2.241 . 0 0 "[ ]" 1
stop_
save_
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