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 |
|
|
397817 |
1t2y   |
248 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1t2y
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 110
_Distance_constraint_stats_list.Viol_count 13
_Distance_constraint_stats_list.Viol_total 1.443
_Distance_constraint_stats_list.Viol_max 0.280
_Distance_constraint_stats_list.Viol_rms 0.0458
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0131
_Distance_constraint_stats_list.Viol_average_violations_only 0.1110
_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 ASP 0.000 0.000 . 0 "[ ]"
1 3 CYS 0.000 0.000 . 0 "[ ]"
1 4 GLY 0.304 0.280 1 0 "[ ]"
1 5 CYS 0.023 0.023 1 0 "[ ]"
1 6 SER 0.342 0.280 1 0 "[ ]"
1 7 GLY 0.062 0.062 1 0 "[ ]"
1 8 ALA 0.120 0.120 1 0 "[ ]"
1 9 SER 0.000 0.000 . 0 "[ ]"
1 10 SER 0.000 0.000 . 0 "[ ]"
1 11 CYS 0.120 0.120 1 0 "[ ]"
1 12 ASN 0.083 0.083 1 0 "[ ]"
1 13 CYS 0.494 0.178 1 0 "[ ]"
1 14 GLY 0.341 0.178 1 0 "[ ]"
1 15 SER 0.184 0.184 1 0 "[ ]"
1 16 GLY 0.184 0.184 1 0 "[ ]"
1 17 CYS 0.077 0.061 1 0 "[ ]"
1 18 SER 0.273 0.203 1 0 "[ ]"
1 19 CYS 0.273 0.203 1 0 "[ ]"
1 20 SER 0.000 0.000 . 0 "[ ]"
1 21 ASN 0.000 0.000 . 0 "[ ]"
1 22 CYS 0.000 0.000 . 0 "[ ]"
1 23 GLY 0.000 0.000 . 0 "[ ]"
1 24 SER 0.000 0.000 . 0 "[ ]"
1 25 LYS 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 ASP HA 1 3 CYS H 1.800 . 2.700 2.226 2.226 2.226 . 0 0 "[ ]" 1
2 1 2 ASP HA 1 4 GLY H 1.800 . 5.000 4.700 4.700 4.700 . 0 0 "[ ]" 1
3 1 2 ASP QB 1 3 CYS H 1.800 . 3.800 3.428 3.428 3.428 . 0 0 "[ ]" 1
4 1 2 ASP QB 1 4 GLY H 1.800 . 5.500 4.979 4.979 4.979 . 0 0 "[ ]" 1
5 1 3 CYS H 1 3 CYS QB 1.800 . 3.200 2.960 2.960 2.960 . 0 0 "[ ]" 1
6 1 3 CYS H 1 4 GLY H 1.800 . 2.700 2.675 2.675 2.675 . 0 0 "[ ]" 1
7 1 3 CYS H 1 5 CYS QB 1.800 . 3.800 3.268 3.268 3.268 . 0 0 "[ ]" 1
8 1 3 CYS HA 1 4 GLY H 1.800 . 3.300 2.562 2.562 2.562 . 0 0 "[ ]" 1
9 1 4 GLY H 1 5 CYS H 1.800 . 2.700 1.777 1.777 1.777 0.023 1 0 "[ ]" 1
10 1 4 GLY H 1 5 CYS QB 1.800 . 3.800 3.403 3.403 3.403 . 0 0 "[ ]" 1
11 1 4 GLY H 1 6 SER H 1.800 . 5.000 5.280 5.280 5.280 0.280 1 0 "[ ]" 1
12 1 4 GLY QA 1 5 CYS H 1.800 . 3.800 2.841 2.841 2.841 . 0 0 "[ ]" 1
13 1 4 GLY QA 1 12 ASN HA 1.800 . 5.500 4.762 4.762 4.762 . 0 0 "[ ]" 1
14 1 5 CYS H 1 5 CYS QB 1.800 . 3.200 1.924 1.924 1.924 . 0 0 "[ ]" 1
15 1 5 CYS H 1 6 SER H 1.800 . 5.000 4.283 4.283 4.283 . 0 0 "[ ]" 1
16 1 5 CYS HA 1 6 SER H 1.800 . 3.300 2.211 2.211 2.211 . 0 0 "[ ]" 1
17 1 5 CYS HA 1 7 GLY H 1.800 . 3.300 3.210 3.210 3.210 . 0 0 "[ ]" 1
18 1 5 CYS QB 1 6 SER H 1.800 . 5.500 3.806 3.806 3.806 . 0 0 "[ ]" 1
19 1 5 CYS QB 1 7 GLY H 1.800 . 3.200 2.711 2.711 2.711 . 0 0 "[ ]" 1
20 1 5 CYS QB 1 11 CYS HA 1.800 . 5.500 3.668 3.668 3.668 . 0 0 "[ ]" 1
21 1 5 CYS QB 1 12 ASN HA 1.800 . 5.500 2.824 2.824 2.824 . 0 0 "[ ]" 1
22 1 6 SER H 1 6 SER QB 1.800 . 3.800 1.972 1.972 1.972 . 0 0 "[ ]" 1
23 1 6 SER H 1 7 GLY H 1.800 . 2.700 2.762 2.762 2.762 0.062 1 0 "[ ]" 1
24 1 6 SER HA 1 7 GLY H 1.800 . 3.300 3.223 3.223 3.223 . 0 0 "[ ]" 1
25 1 6 SER QB 1 7 GLY H 1.800 . 3.800 3.507 3.507 3.507 . 0 0 "[ ]" 1
26 1 6 SER QB 1 21 ASN QD 1.800 . 6.000 4.142 4.142 4.142 . 0 0 "[ ]" 1
27 1 7 GLY H 1 8 ALA H 1.800 . 5.000 4.123 4.123 4.123 . 0 0 "[ ]" 1
28 1 7 GLY H 1 10 SER H 1.800 . 5.000 3.331 3.331 3.331 . 0 0 "[ ]" 1
29 1 7 GLY H 1 10 SER QB 1.800 . 5.500 5.068 5.068 5.068 . 0 0 "[ ]" 1
30 1 7 GLY QA 1 8 ALA H 1.800 . 3.800 2.254 2.254 2.254 . 0 0 "[ ]" 1
31 1 7 GLY QA 1 8 ALA MB 1.800 . 6.000 3.493 3.493 3.493 . 0 0 "[ ]" 1
32 1 7 GLY QA 1 21 ASN QB 1.800 . 6.000 4.269 4.269 4.269 . 0 0 "[ ]" 1
33 1 8 ALA H 1 8 ALA MB 1.800 . 3.200 2.538 2.538 2.538 . 0 0 "[ ]" 1
34 1 8 ALA H 1 9 SER H 1.800 . 3.300 3.003 3.003 3.003 . 0 0 "[ ]" 1
35 1 8 ALA H 1 22 CYS HA 1.800 . 5.000 4.604 4.604 4.604 . 0 0 "[ ]" 1
36 1 8 ALA HA 1 11 CYS QB 1.800 . 3.800 3.615 3.615 3.615 . 0 0 "[ ]" 1
37 1 8 ALA MB 1 9 SER H 1.800 . 3.800 3.467 3.467 3.467 . 0 0 "[ ]" 1
38 1 8 ALA MB 1 9 SER HA 1.800 . 5.500 4.819 4.819 4.819 . 0 0 "[ ]" 1
39 1 8 ALA MB 1 9 SER QB 1.800 . 6.000 4.152 4.152 4.152 . 0 0 "[ ]" 1
40 1 8 ALA MB 1 10 SER H 1.800 . 5.500 3.359 3.359 3.359 . 0 0 "[ ]" 1
41 1 8 ALA MB 1 11 CYS H 1.800 . 5.500 1.872 1.872 1.872 . 0 0 "[ ]" 1
42 1 8 ALA MB 1 11 CYS QB 1.800 . 6.000 1.680 1.680 1.680 0.120 1 0 "[ ]" 1
43 1 8 ALA MB 1 22 CYS HA 1.800 . 5.500 2.078 2.078 2.078 . 0 0 "[ ]" 1
44 1 8 ALA MB 1 22 CYS QB 1.800 . 6.000 2.632 2.632 2.632 . 0 0 "[ ]" 1
45 1 9 SER H 1 9 SER QB 1.800 . 3.800 3.420 3.420 3.420 . 0 0 "[ ]" 1
46 1 9 SER H 1 10 SER H 1.800 . 3.300 2.644 2.644 2.644 . 0 0 "[ ]" 1
47 1 9 SER QB 1 10 SER H 1.800 . 5.500 3.864 3.864 3.864 . 0 0 "[ ]" 1
48 1 10 SER H 1 10 SER QB 1.800 . 3.800 2.956 2.956 2.956 . 0 0 "[ ]" 1
49 1 10 SER H 1 11 CYS H 1.800 . 2.700 2.555 2.555 2.555 . 0 0 "[ ]" 1
50 1 10 SER QB 1 11 CYS H 1.800 . 5.500 4.012 4.012 4.012 . 0 0 "[ ]" 1
51 1 11 CYS H 1 11 CYS QB 1.800 . 3.200 2.192 2.192 2.192 . 0 0 "[ ]" 1
52 1 11 CYS HA 1 12 ASN H 1.800 . 2.700 2.500 2.500 2.500 . 0 0 "[ ]" 1
53 1 11 CYS HA 1 13 CYS H 1.800 . 5.000 3.146 3.146 3.146 . 0 0 "[ ]" 1
54 1 12 ASN H 1 12 ASN QB 1.800 . 3.800 2.182 2.182 2.182 . 0 0 "[ ]" 1
55 1 12 ASN H 1 13 CYS H 1.800 . 2.700 2.783 2.783 2.783 0.083 1 0 "[ ]" 1
56 1 12 ASN HA 1 13 CYS H 1.800 . 3.300 3.133 3.133 3.133 . 0 0 "[ ]" 1
57 1 12 ASN HA 1 14 GLY H 1.800 . 5.000 3.214 3.214 3.214 . 0 0 "[ ]" 1
58 1 12 ASN HA 1 23 GLY QA 1.800 . 5.500 3.771 3.771 3.771 . 0 0 "[ ]" 1
59 1 12 ASN QB 1 13 CYS H 1.800 . 5.500 3.582 3.582 3.582 . 0 0 "[ ]" 1
60 1 13 CYS H 1 13 CYS QB 1.800 . 3.800 2.381 2.381 2.381 . 0 0 "[ ]" 1
61 1 13 CYS H 1 14 GLY H 1.800 . 2.700 2.878 2.878 2.878 0.178 1 0 "[ ]" 1
62 1 13 CYS H 1 17 CYS QB 1.800 . 3.200 2.906 2.906 2.906 . 0 0 "[ ]" 1
63 1 13 CYS HA 1 14 GLY H 1.800 . 3.300 3.463 3.463 3.463 0.163 1 0 "[ ]" 1
64 1 13 CYS QB 1 14 GLY H 1.800 . 3.800 2.694 2.694 2.694 . 0 0 "[ ]" 1
65 1 13 CYS QB 1 17 CYS H 1.800 . 5.500 1.739 1.739 1.739 0.061 1 0 "[ ]" 1
66 1 13 CYS QB 1 17 CYS HA 1.800 . 3.800 2.773 2.773 2.773 . 0 0 "[ ]" 1
67 1 13 CYS QB 1 17 CYS QB 1.800 . 4.300 1.790 1.790 1.790 0.010 1 0 "[ ]" 1
68 1 13 CYS QB 1 18 SER H 1.800 . 5.500 4.803 4.803 4.803 . 0 0 "[ ]" 1
69 1 14 GLY H 1 15 SER H 1.800 . 5.000 3.731 3.731 3.731 . 0 0 "[ ]" 1
70 1 14 GLY QA 1 15 SER H 1.800 . 3.800 2.492 2.492 2.492 . 0 0 "[ ]" 1
71 1 14 GLY QA 1 23 GLY QA 1.800 . 4.300 2.761 2.761 2.761 . 0 0 "[ ]" 1
72 1 15 SER H 1 15 SER QB 1.800 . 3.800 2.018 2.018 2.018 . 0 0 "[ ]" 1
73 1 15 SER H 1 16 GLY H 1.800 . 5.000 3.113 3.113 3.113 . 0 0 "[ ]" 1
74 1 15 SER HA 1 16 GLY H 1.800 . 3.300 3.484 3.484 3.484 0.184 1 0 "[ ]" 1
75 1 15 SER QB 1 16 GLY H 1.800 . 5.500 1.911 1.911 1.911 . 0 0 "[ ]" 1
76 1 16 GLY H 1 17 CYS H 1.800 . 3.300 3.004 3.004 3.004 . 0 0 "[ ]" 1
77 1 16 GLY QA 1 17 CYS H 1.800 . 3.200 2.660 2.660 2.660 . 0 0 "[ ]" 1
78 1 17 CYS H 1 17 CYS HA 1.800 . 2.700 2.706 2.706 2.706 0.006 1 0 "[ ]" 1
79 1 17 CYS H 1 17 CYS QB 1.800 . 3.200 2.042 2.042 2.042 . 0 0 "[ ]" 1
80 1 18 SER H 1 19 CYS H 1.800 . 2.700 2.769 2.769 2.769 0.069 1 0 "[ ]" 1
81 1 18 SER HA 1 19 CYS H 1.800 . 3.300 3.503 3.503 3.503 0.203 1 0 "[ ]" 1
82 1 18 SER QB 1 19 CYS H 1.800 . 3.800 1.960 1.960 1.960 . 0 0 "[ ]" 1
83 1 19 CYS H 1 19 CYS QB 1.800 . 3.200 2.368 2.368 2.368 . 0 0 "[ ]" 1
84 1 19 CYS H 1 22 CYS QB 1.800 . 5.500 3.272 3.272 3.272 . 0 0 "[ ]" 1
85 1 19 CYS HA 1 20 SER H 1.800 . 3.300 2.343 2.343 2.343 . 0 0 "[ ]" 1
86 1 19 CYS QB 1 21 ASN H 1.800 . 3.800 3.148 3.148 3.148 . 0 0 "[ ]" 1
87 1 19 CYS QB 1 22 CYS H 1.800 . 3.800 2.556 2.556 2.556 . 0 0 "[ ]" 1
88 1 19 CYS QB 1 22 CYS QB 1.800 . 6.000 1.932 1.932 1.932 . 0 0 "[ ]" 1
89 1 20 SER H 1 20 SER QB 1.800 . 3.800 2.654 2.654 2.654 . 0 0 "[ ]" 1
90 1 20 SER H 1 21 ASN H 1.800 . 5.000 2.733 2.733 2.733 . 0 0 "[ ]" 1
91 1 20 SER HA 1 21 ASN H 1.800 . 5.000 3.596 3.596 3.596 . 0 0 "[ ]" 1
92 1 20 SER HA 1 23 GLY H 1.800 . 5.000 3.508 3.508 3.508 . 0 0 "[ ]" 1
93 1 20 SER HA 1 24 SER H 1.800 . 5.000 4.922 4.922 4.922 . 0 0 "[ ]" 1
94 1 20 SER QB 1 21 ASN H 1.800 . 3.800 3.026 3.026 3.026 . 0 0 "[ ]" 1
95 1 21 ASN H 1 21 ASN QB 1.800 . 3.800 2.143 2.143 2.143 . 0 0 "[ ]" 1
96 1 21 ASN H 1 21 ASN QD 1.800 . 5.500 4.119 4.119 4.119 . 0 0 "[ ]" 1
97 1 21 ASN H 1 22 CYS H 1.800 . 3.300 2.712 2.712 2.712 . 0 0 "[ ]" 1
98 1 21 ASN HA 1 21 ASN QD 1.800 . 3.800 2.237 2.237 2.237 . 0 0 "[ ]" 1
99 1 22 CYS H 1 22 CYS QB 1.800 . 3.800 2.142 2.142 2.142 . 0 0 "[ ]" 1
100 1 22 CYS H 1 23 GLY H 1.800 . 2.700 2.671 2.671 2.671 . 0 0 "[ ]" 1
101 1 22 CYS HA 1 23 GLY H 1.800 . 5.000 3.483 3.483 3.483 . 0 0 "[ ]" 1
102 1 22 CYS QB 1 23 GLY H 1.800 . 5.500 2.826 2.826 2.826 . 0 0 "[ ]" 1
103 1 23 GLY H 1 24 SER H 1.800 . 3.300 3.099 3.099 3.099 . 0 0 "[ ]" 1
104 1 23 GLY QA 1 24 SER H 1.800 . 3.800 2.337 2.337 2.337 . 0 0 "[ ]" 1
105 1 24 SER H 1 24 SER QB 1.800 . 3.800 2.623 2.623 2.623 . 0 0 "[ ]" 1
106 1 24 SER HA 1 25 LYS H 1.800 . 2.700 2.569 2.569 2.569 . 0 0 "[ ]" 1
107 1 24 SER QB 1 25 LYS H 1.800 . 5.500 2.258 2.258 2.258 . 0 0 "[ ]" 1
108 1 25 LYS H 1 25 LYS QB 1.800 . 3.800 2.001 2.001 2.001 . 0 0 "[ ]" 1
109 1 25 LYS H 1 25 LYS QD 1.800 . 3.800 2.832 2.832 2.832 . 0 0 "[ ]" 1
110 1 25 LYS HA 1 25 LYS QD 1.800 . 5.500 3.274 3.274 3.274 . 0 0 "[ ]" 1
stop_
save_
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