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 |
|
|
395500 |
1rws   |
6187 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1rws
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 20
_Distance_constraint_stats_list.Viol_total 3.232
_Distance_constraint_stats_list.Viol_max 0.928
_Distance_constraint_stats_list.Viol_rms 0.1193
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0363
_Distance_constraint_stats_list.Viol_average_violations_only 0.1616
_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 0.928 0.928 1 1 [+]
1 11 MET 0.928 0.928 1 1 [+]
1 12 ILE 0.000 0.000 . 0 "[ ]"
1 13 LYS 0.115 0.115 1 0 "[ ]"
1 14 VAL 0.000 0.000 . 0 "[ ]"
1 15 LYS 0.000 0.000 . 0 "[ ]"
1 18 GLY 0.032 0.032 1 0 "[ ]"
1 19 ARG 0.032 0.032 1 0 "[ ]"
1 20 ASN 0.000 0.000 . 0 "[ ]"
1 21 ILE 0.000 0.000 . 0 "[ ]"
1 28 ARG 0.054 0.054 1 0 "[ ]"
1 29 GLU 0.054 0.054 1 0 "[ ]"
1 30 GLY 0.000 0.000 . 0 "[ ]"
1 31 MET 0.000 0.000 . 0 "[ ]"
1 32 LYS 0.029 0.029 1 0 "[ ]"
1 33 VAL 0.093 0.093 1 0 "[ ]"
1 34 ARG 0.350 0.145 1 0 "[ ]"
1 35 ASP 0.145 0.145 1 0 "[ ]"
1 36 ILE 0.000 0.000 . 0 "[ ]"
1 37 LEU 0.000 0.000 . 0 "[ ]"
1 38 ARG 0.000 0.000 . 0 "[ ]"
1 39 ALA 0.144 0.144 1 0 "[ ]"
1 40 VAL 0.000 0.000 . 0 "[ ]"
1 41 GLY 0.000 0.000 . 0 "[ ]"
1 42 PHE 0.301 0.157 1 0 "[ ]"
1 43 ASN 0.157 0.157 1 0 "[ ]"
1 44 THR 0.000 0.000 . 0 "[ ]"
1 45 GLU 0.401 0.379 1 0 "[ ]"
1 46 SER 0.401 0.379 1 0 "[ ]"
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 0.018 0.018 1 0 "[ ]"
1 52 ASN 0.148 0.140 1 0 "[ ]"
1 53 GLY 0.507 0.367 1 0 "[ ]"
1 54 LYS 0.385 0.367 1 0 "[ ]"
1 55 VAL 0.000 0.000 . 0 "[ ]"
1 56 VAL 0.000 0.000 . 0 "[ ]"
1 58 GLU 0.035 0.035 1 0 "[ ]"
1 59 ASP 0.148 0.113 1 0 "[ ]"
1 60 ASP 0.000 0.000 . 0 "[ ]"
1 61 GLU 0.029 0.029 1 0 "[ ]"
1 62 VAL 0.000 0.000 . 0 "[ ]"
1 63 LYS 0.000 0.000 . 0 "[ ]"
1 64 ASP 0.425 0.263 1 0 "[ ]"
1 65 GLY 0.292 0.263 1 0 "[ ]"
1 66 ASP 0.306 0.162 1 0 "[ ]"
1 67 PHE 0.008 0.008 1 0 "[ ]"
1 68 VAL 0.000 0.000 . 0 "[ ]"
1 69 GLU 0.000 0.000 . 0 "[ ]"
1 70 VAL 0.000 0.000 . 0 "[ ]"
1 71 ILE 0.000 0.000 . 0 "[ ]"
1 73 VAL 0.000 0.000 . 0 "[ ]"
1 74 VAL 0.000 0.000 . 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 4.028 4.028 4.028 0.928 1 1 [+] 1
2 1 10 LYS HA 1 11 MET H 2.700 . 2.900 2.063 2.063 2.063 . 0 0 "[ ]" 1
3 1 11 MET HA 1 12 ILE H 2.700 . 2.900 2.305 2.305 2.305 . 0 0 "[ ]" 1
4 1 12 ILE H 1 13 LYS H 5.000 . 5.400 4.574 4.574 4.574 . 0 0 "[ ]" 1
5 1 12 ILE HA 1 13 LYS H 2.700 . 2.900 2.284 2.284 2.284 . 0 0 "[ ]" 1
6 1 13 LYS H 1 14 VAL H 5.000 . 5.400 4.324 4.324 4.324 . 0 0 "[ ]" 1
7 1 13 LYS H 1 66 ASP H 5.000 . 5.400 5.515 5.515 5.515 0.115 1 0 "[ ]" 1
8 1 13 LYS H 1 67 PHE HA 3.300 . 3.500 2.867 2.867 2.867 . 0 0 "[ ]" 1
9 1 13 LYS HA 1 14 VAL H 2.700 . 2.900 2.143 2.143 2.143 . 0 0 "[ ]" 1
10 1 14 VAL H 1 15 LYS H 5.000 . 5.400 4.408 4.408 4.408 . 0 0 "[ ]" 1
11 1 15 LYS H 1 70 VAL H 3.300 . 3.700 3.517 3.517 3.517 . 0 0 "[ ]" 1
12 1 18 GLY H 1 19 ARG H 2.700 . 3.100 2.974 2.974 2.974 . 0 0 "[ ]" 1
13 1 18 GLY HA2 1 19 ARG H 3.300 . 3.500 2.630 2.630 2.630 . 0 0 "[ ]" 1
14 1 18 GLY HA3 1 19 ARG H 3.300 . 3.500 3.532 3.532 3.532 0.032 1 0 "[ ]" 1
15 1 19 ARG H 1 20 ASN H 2.700 . 3.100 2.168 2.168 2.168 . 0 0 "[ ]" 1
16 1 20 ASN H 1 21 ILE H 3.300 . 3.700 2.709 2.709 2.709 . 0 0 "[ ]" 1
17 1 20 ASN HA 1 21 ILE H 2.700 . 2.900 2.743 2.743 2.743 . 0 0 "[ ]" 1
18 1 28 ARG H 1 29 GLU H 5.000 . 5.400 3.729 3.729 3.729 . 0 0 "[ ]" 1
19 1 28 ARG HA 1 29 GLU H 3.300 . 3.500 3.554 3.554 3.554 0.054 1 0 "[ ]" 1
20 1 29 GLU HA 1 30 GLY H 2.700 . 2.900 2.197 2.197 2.197 . 0 0 "[ ]" 1
21 1 30 GLY H 1 31 MET H 2.700 . 3.100 2.372 2.372 2.372 . 0 0 "[ ]" 1
22 1 30 GLY HA3 1 31 MET H 3.300 . 3.500 2.901 2.901 2.901 . 0 0 "[ ]" 1
23 1 31 MET H 1 32 LYS H 5.000 . 5.400 4.146 4.146 4.146 . 0 0 "[ ]" 1
24 1 31 MET HA 1 32 LYS H 2.700 . 2.900 2.237 2.237 2.237 . 0 0 "[ ]" 1
25 1 32 LYS HA 1 33 VAL H 2.700 . 2.900 2.472 2.472 2.472 . 0 0 "[ ]" 1
26 1 32 LYS HA 1 35 ASP H 5.000 . 5.200 5.169 5.169 5.169 . 0 0 "[ ]" 1
27 1 32 LYS HA 1 61 GLU H 5.000 . 5.200 5.229 5.229 5.229 0.029 1 0 "[ ]" 1
28 1 33 VAL H 1 62 VAL H 5.000 . 5.400 2.648 2.648 2.648 . 0 0 "[ ]" 1
29 1 33 VAL HA 1 34 ARG H 3.300 . 3.500 3.593 3.593 3.593 0.093 1 0 "[ ]" 1
30 1 34 ARG H 1 35 ASP H 2.700 . 3.100 3.245 3.245 3.245 0.145 1 0 "[ ]" 1
31 1 34 ARG H 1 59 ASP HA 3.300 . 3.500 3.613 3.613 3.613 0.113 1 0 "[ ]" 1
32 1 35 ASP HA 1 36 ILE H 5.000 . 5.200 3.631 3.631 3.631 . 0 0 "[ ]" 1
33 1 35 ASP HA 1 38 ARG H 3.300 . 3.500 2.734 2.734 2.734 . 0 0 "[ ]" 1
34 1 36 ILE H 1 37 LEU H 2.700 . 3.100 2.876 2.876 2.876 . 0 0 "[ ]" 1
35 1 36 ILE HA 1 39 ALA H 3.300 . 3.500 3.166 3.166 3.166 . 0 0 "[ ]" 1
36 1 37 LEU HA 1 38 ARG H 3.300 . 3.500 3.490 3.490 3.490 . 0 0 "[ ]" 1
37 1 38 ARG HA 1 41 GLY H 3.300 . 3.500 2.659 2.659 2.659 . 0 0 "[ ]" 1
38 1 39 ALA H 1 40 VAL H 2.700 . 3.100 2.345 2.345 2.345 . 0 0 "[ ]" 1
39 1 39 ALA HA 1 40 VAL H 3.300 . 3.500 3.193 3.193 3.193 . 0 0 "[ ]" 1
40 1 39 ALA HA 1 42 PHE H 5.000 . 5.200 5.344 5.344 5.344 0.144 1 0 "[ ]" 1
41 1 40 VAL H 1 42 PHE H 3.300 . 3.700 2.965 2.965 2.965 . 0 0 "[ ]" 1
42 1 40 VAL HA 1 41 GLY H 3.300 . 3.500 3.435 3.435 3.435 . 0 0 "[ ]" 1
43 1 41 GLY H 1 42 PHE H 2.700 . 3.100 2.003 2.003 2.003 . 0 0 "[ ]" 1
44 1 41 GLY HA2 1 42 PHE H 3.300 . 3.500 2.893 2.893 2.893 . 0 0 "[ ]" 1
45 1 41 GLY HA3 1 42 PHE H 3.300 . 3.500 3.447 3.447 3.447 . 0 0 "[ ]" 1
46 1 42 PHE H 1 43 ASN H 3.300 . 3.700 3.857 3.857 3.857 0.157 1 0 "[ ]" 1
47 1 43 ASN H 1 44 THR H 3.300 . 3.700 3.061 3.061 3.061 . 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 1.779 1.779 1.779 0.021 1 0 "[ ]" 1
50 1 45 GLU HA 1 46 SER H 2.700 . 2.900 3.279 3.279 3.279 0.379 1 0 "[ ]" 1
51 1 46 SER HA 1 47 ALA H 2.700 . 2.900 2.636 2.636 2.636 . 0 0 "[ ]" 1
52 1 47 ALA HA 1 48 ILE H 3.300 . 3.500 2.451 2.451 2.451 . 0 0 "[ ]" 1
53 1 48 ILE HA 1 49 ALA H 2.700 . 2.900 2.566 2.566 2.566 . 0 0 "[ ]" 1
54 1 49 ALA H 1 56 VAL H 5.000 . 5.400 3.842 3.842 3.842 . 0 0 "[ ]" 1
55 1 49 ALA HA 1 50 LYS H 2.700 . 2.900 2.318 2.318 2.318 . 0 0 "[ ]" 1
56 1 50 LYS HA 1 56 VAL H 3.300 . 3.500 3.070 3.070 3.070 . 0 0 "[ ]" 1
57 1 51 VAL H 1 52 ASN H 5.000 . 5.400 4.560 4.560 4.560 . 0 0 "[ ]" 1
58 1 51 VAL H 1 54 LYS H 3.300 . 3.700 3.718 3.718 3.718 0.018 1 0 "[ ]" 1
59 1 51 VAL H 1 56 VAL H 5.000 . 5.400 4.812 4.812 4.812 . 0 0 "[ ]" 1
60 1 51 VAL HA 1 52 ASN H 2.700 . 2.900 2.176 2.176 2.176 . 0 0 "[ ]" 1
61 1 52 ASN H 1 53 GLY H 3.300 . 3.700 2.827 2.827 2.827 . 0 0 "[ ]" 1
62 1 52 ASN H 1 54 LYS H 5.000 . 5.400 4.244 4.244 4.244 . 0 0 "[ ]" 1
63 1 52 ASN H 1 67 PHE H 5.000 . 5.400 5.408 5.408 5.408 0.008 1 0 "[ ]" 1
64 1 52 ASN HA 1 53 GLY H 2.700 . 2.900 3.040 3.040 3.040 0.140 1 0 "[ ]" 1
65 1 53 GLY H 1 54 LYS H 3.300 . 3.700 2.481 2.481 2.481 . 0 0 "[ ]" 1
66 1 53 GLY HA2 1 54 LYS H 2.700 . 2.900 3.267 3.267 3.267 0.367 1 0 "[ ]" 1
67 1 53 GLY HA3 1 54 LYS H 3.300 . 3.500 3.109 3.109 3.109 . 0 0 "[ ]" 1
68 1 54 LYS H 1 55 VAL H 5.000 . 5.400 4.559 4.559 4.559 . 0 0 "[ ]" 1
69 1 55 VAL HA 1 56 VAL H 2.700 . 2.900 2.269 2.269 2.269 . 0 0 "[ ]" 1
70 1 58 GLU H 1 59 ASP H 3.300 . 3.700 2.655 2.655 2.655 . 0 0 "[ ]" 1
71 1 58 GLU HA 1 59 ASP H 3.300 . 3.500 3.535 3.535 3.535 0.035 1 0 "[ ]" 1
72 1 60 ASP H 1 61 GLU H 5.000 . 5.400 4.149 4.149 4.149 . 0 0 "[ ]" 1
73 1 61 GLU H 1 62 VAL H 5.000 . 5.400 4.466 4.466 4.466 . 0 0 "[ ]" 1
74 1 61 GLU HA 1 62 VAL H 2.700 . 2.900 2.320 2.320 2.320 . 0 0 "[ ]" 1
75 1 62 VAL H 1 63 LYS H 5.000 . 5.400 4.076 4.076 4.076 . 0 0 "[ ]" 1
76 1 63 LYS H 1 64 ASP H 5.000 . 5.400 4.116 4.116 4.116 . 0 0 "[ ]" 1
77 1 63 LYS H 1 66 ASP H 5.000 . 5.400 3.880 3.880 3.880 . 0 0 "[ ]" 1
78 1 64 ASP H 1 65 GLY H 5.000 . 5.400 3.013 3.013 3.013 . 0 0 "[ ]" 1
79 1 64 ASP HA 1 65 GLY H 2.700 . 2.900 3.163 3.163 3.163 0.263 1 0 "[ ]" 1
80 1 64 ASP HA 1 66 ASP H 5.000 . 5.200 5.362 5.362 5.362 0.162 1 0 "[ ]" 1
81 1 65 GLY HA2 1 66 ASP H 3.300 . 3.500 2.528 2.528 2.528 . 0 0 "[ ]" 1
82 1 65 GLY HA3 1 66 ASP H 3.300 . 3.500 3.529 3.529 3.529 0.029 1 0 "[ ]" 1
83 1 66 ASP HA 1 67 PHE H 2.700 . 2.900 2.508 2.508 2.508 . 0 0 "[ ]" 1
84 1 67 PHE HA 1 68 VAL H 2.700 . 2.900 2.878 2.878 2.878 . 0 0 "[ ]" 1
85 1 69 GLU HA 1 70 VAL H 2.700 . 2.900 2.191 2.191 2.191 . 0 0 "[ ]" 1
86 1 70 VAL HA 1 71 ILE H 2.700 . 2.900 2.121 2.121 2.121 . 0 0 "[ ]" 1
87 1 73 VAL HA 1 74 VAL H 2.700 . 2.900 2.776 2.776 2.776 . 0 0 "[ ]" 1
88 1 74 VAL HA 1 75 SER H 2.700 . 2.900 2.402 2.402 2.402 . 0 0 "[ ]" 1
89 1 75 SER HA 1 76 GLY H 3.300 . 3.500 2.189 2.189 2.189 . 0 0 "[ ]" 1
stop_
save_
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