NMR Restraints Grid
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NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
636628 |
6qkf   |
34357 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6qkf
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 79
_Distance_constraint_stats_list.Viol_count 43
_Distance_constraint_stats_list.Viol_total 48.582
_Distance_constraint_stats_list.Viol_max 0.509
_Distance_constraint_stats_list.Viol_rms 0.0429
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0061
_Distance_constraint_stats_list.Viol_average_violations_only 0.1130
_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 GLY 0.038 0.038 8 0 "[ . 1]"
1 3 GLY 0.038 0.038 8 0 "[ . 1]"
1 4 ARG 0.052 0.052 6 0 "[ . 1]"
1 5 LEU 0.318 0.054 10 0 "[ . 1]"
1 6 CYS 0.091 0.067 5 0 "[ . 1]"
1 7 TYR 0.091 0.067 5 0 "[ . 1]"
1 8 CYS 0.000 0.000 . 0 "[ . 1]"
1 9 ARG 0.000 0.000 . 0 "[ . 1]"
1 11 TRP 0.053 0.037 8 0 "[ . 1]"
1 12 ILE 0.718 0.272 8 0 "[ . 1]"
1 13 CYS 0.000 0.000 . 0 "[ . 1]"
1 14 PHE 1.020 0.121 6 0 "[ . 1]"
1 15 CYS 0.760 0.121 6 0 "[ . 1]"
1 16 VAL 2.829 0.509 8 2 "[ - . + 1]"
1 17 GLY 0.000 0.000 . 0 "[ . 1]"
1 18 ARG 0.000 0.000 . 0 "[ . 1]"
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 GLY H 1 2 GLY HA3 2.600 . 3.700 2.839 2.635 2.949 . 0 0 "[ . 1]" 1
2 1 2 GLY HA3 1 3 GLY H 2.400 . 3.500 2.600 2.175 3.538 0.038 8 0 "[ . 1]" 1
3 1 11 TRP H 1 11 TRP HA 3.600 2.200 5.200 2.938 2.930 2.947 . 0 0 "[ . 1]" 1
4 1 11 TRP HA 1 12 ILE H 3.200 . 4.600 3.233 3.037 3.398 . 0 0 "[ . 1]" 1
5 1 9 ARG H 1 9 ARG HA 2.800 . 4.100 2.933 2.902 2.947 . 0 0 "[ . 1]" 1
6 1 13 CYS H 1 13 CYS HA 3.800 2.300 5.500 2.927 2.911 2.940 . 0 0 "[ . 1]" 1
7 1 12 ILE HA 1 13 CYS H 3.200 . 4.600 2.174 2.096 2.290 . 0 0 "[ . 1]" 1
8 1 7 TYR H 1 7 TYR HA 3.900 2.300 5.600 2.944 2.931 2.952 . 0 0 "[ . 1]" 1
9 1 6 CYS HA 1 7 TYR H 2.800 . 4.000 2.147 2.128 2.178 . 0 0 "[ . 1]" 1
10 1 14 PHE H 1 14 PHE HA 3.800 2.300 5.500 2.932 2.911 2.947 . 0 0 "[ . 1]" 1
11 1 13 CYS HA 1 14 PHE H 3.100 . 4.500 2.156 2.115 2.213 . 0 0 "[ . 1]" 1
12 1 5 LEU HA 1 6 CYS H 3.000 . 4.300 2.162 2.142 2.214 . 0 0 "[ . 1]" 1
13 1 15 CYS H 1 15 CYS HA 3.600 2.200 5.200 2.931 2.918 2.944 . 0 0 "[ . 1]" 1
14 1 17 GLY H 1 17 GLY HA3 2.800 . 4.000 2.569 2.443 2.712 . 0 0 "[ . 1]" 1
15 1 17 GLY H 1 17 GLY HA2 2.900 . 4.200 2.924 2.879 2.953 . 0 0 "[ . 1]" 1
16 1 3 GLY HA3 1 4 ARG H 2.500 . 3.600 3.004 2.295 3.558 . 0 0 "[ . 1]" 1
17 1 17 GLY HA2 1 18 ARG H 2.900 . 4.200 2.202 2.117 2.321 . 0 0 "[ . 1]" 1
18 1 17 GLY HA3 1 18 ARG H 3.000 . 4.300 3.050 2.796 3.341 . 0 0 "[ . 1]" 1
19 1 4 ARG HA 1 5 LEU H 2.800 . 4.000 2.170 2.105 2.273 . 0 0 "[ . 1]" 1
20 1 15 CYS HA 1 16 VAL H 3.100 . 4.500 2.168 2.145 2.200 . 0 0 "[ . 1]" 1
21 1 14 PHE HA 1 14 PHE QD 3.100 . 4.500 3.732 3.726 3.737 . 0 0 "[ . 1]" 1
22 1 14 PHE HA 1 15 CYS H 3.100 . 4.500 2.302 2.252 2.345 . 0 0 "[ . 1]" 1
23 1 11 TRP H 1 11 TRP HE1 4.000 2.400 5.700 5.195 4.156 5.650 . 0 0 "[ . 1]" 1
24 1 14 PHE H 1 14 PHE QD 3.700 2.200 5.300 2.664 2.420 2.865 . 0 0 "[ . 1]" 1
25 1 14 PHE H 1 14 PHE QE 3.700 2.200 5.300 4.157 4.013 4.336 . 0 0 "[ . 1]" 1
26 1 7 TYR QD 1 8 CYS H 3.100 . 4.500 4.197 3.845 4.500 . 0 0 "[ . 1]" 1
27 1 4 ARG H 1 5 LEU H 3.600 2.200 5.200 4.299 4.123 4.451 . 0 0 "[ . 1]" 1
28 1 11 TRP H 1 11 TRP HD1 3.200 . 4.600 3.560 2.639 4.637 0.037 8 0 "[ . 1]" 1
29 1 14 PHE QD 1 16 VAL HA 3.600 2.100 5.200 4.820 4.394 5.249 0.049 6 0 "[ . 1]" 1
30 1 5 LEU HA 1 6 CYS HB3 4.400 2.600 6.000 5.469 4.699 5.725 . 0 0 "[ . 1]" 1
31 1 5 LEU HA 1 6 CYS HB2 4.400 2.700 6.000 4.600 4.394 4.754 . 0 0 "[ . 1]" 1
32 1 6 CYS HB3 1 7 TYR HA 3.400 . 4.900 4.724 4.455 4.967 0.067 5 0 "[ . 1]" 1
33 1 7 TYR HB2 1 7 TYR QE 3.400 . 5.100 4.400 4.385 4.416 . 0 0 "[ . 1]" 1
34 1 7 TYR HB2 1 7 TYR QD 2.700 . 3.900 2.347 2.297 2.414 . 0 0 "[ . 1]" 1
35 1 14 PHE QD 1 16 VAL HB 4.000 2.400 5.800 4.943 3.163 5.699 . 0 0 "[ . 1]" 1
36 1 16 VAL H 1 16 VAL HB 4.200 2.500 6.000 3.280 2.619 3.788 . 0 0 "[ . 1]" 1
37 1 16 VAL HA 1 16 VAL HB 2.800 . 4.000 2.702 2.426 3.027 . 0 0 "[ . 1]" 1
38 1 6 CYS H 1 6 CYS HB3 3.800 2.300 5.500 3.553 2.712 3.883 . 0 0 "[ . 1]" 1
39 1 6 CYS H 1 6 CYS HB2 3.800 2.300 5.500 2.716 2.535 2.990 . 0 0 "[ . 1]" 1
40 1 12 ILE H 1 12 ILE HB 3.800 2.300 5.500 3.422 3.102 3.823 . 0 0 "[ . 1]" 1
41 1 9 ARG H 1 9 ARG HB2 4.100 2.500 5.900 3.042 2.595 3.393 . 0 0 "[ . 1]" 1
42 1 9 ARG H 1 9 ARG HB3 3.500 2.100 5.000 2.965 2.623 3.835 . 0 0 "[ . 1]" 1
43 1 5 LEU HG 1 6 CYS H 4.300 2.600 6.000 5.172 5.121 5.257 . 0 0 "[ . 1]" 1
44 1 9 ARG H 1 9 ARG HG2 5.900 3.600 6.000 4.524 4.120 5.075 . 0 0 "[ . 1]" 1
45 1 12 ILE H 1 12 ILE QG 4.000 2.400 5.700 3.481 2.128 4.146 0.272 8 0 "[ . 1]" 1
46 1 5 LEU MD2 1 6 CYS H 4.500 2.700 6.000 3.682 3.597 3.774 . 0 0 "[ . 1]" 1
47 1 16 VAL H 1 16 VAL QG 3.200 2.500 4.600 2.266 1.991 2.672 0.509 8 2 "[ - . + 1]" 1
48 1 16 VAL QG 1 17 GLY H 3.300 2.200 4.700 3.096 2.591 3.530 . 0 0 "[ . 1]" 1
49 1 15 CYS H 1 16 VAL QG 3.400 . 4.900 4.103 3.358 4.691 . 0 0 "[ . 1]" 1
50 1 4 ARG H 1 4 ARG HG2 3.400 . 4.900 3.111 2.225 4.457 . 0 0 "[ . 1]" 1
51 1 4 ARG H 1 4 ARG HG3 3.200 . 4.600 3.240 2.839 4.652 0.052 6 0 "[ . 1]" 1
52 1 4 ARG H 1 4 ARG HB3 3.500 2.100 5.000 3.358 2.611 3.775 . 0 0 "[ . 1]" 1
53 1 4 ARG H 1 4 ARG HB2 3.700 2.200 5.300 3.402 2.587 3.990 . 0 0 "[ . 1]" 1
54 1 14 PHE QE 1 15 CYS H 3.900 2.300 5.600 5.676 5.646 5.721 0.121 6 0 "[ . 1]" 1
55 1 14 PHE QD 1 15 CYS H 3.600 2.200 5.200 3.569 3.538 3.607 . 0 0 "[ . 1]" 1
56 1 17 GLY H 1 18 ARG H 3.400 2.100 4.900 4.318 4.132 4.494 . 0 0 "[ . 1]" 1
57 1 7 TYR HA 1 7 TYR QD 2.900 . 4.200 2.795 2.601 3.022 . 0 0 "[ . 1]" 1
58 1 7 TYR HA 1 7 TYR QE 3.500 2.100 5.100 4.642 4.567 4.757 . 0 0 "[ . 1]" 1
59 1 6 CYS HA 1 7 TYR QE 3.700 2.200 5.300 4.969 4.789 5.323 0.023 9 0 "[ . 1]" 1
60 1 6 CYS HA 1 7 TYR QD 3.000 . 4.300 3.819 3.572 4.247 . 0 0 "[ . 1]" 1
61 1 12 ILE QG 1 14 PHE QD 3.200 2.200 4.400 2.948 2.339 3.702 . 0 0 "[ . 1]" 1
62 1 12 ILE QG 1 14 PHE QE 3.300 . 4.700 4.174 3.098 4.607 . 0 0 "[ . 1]" 1
63 1 14 PHE QD 1 16 VAL QG 4.100 2.400 5.900 2.448 2.327 2.776 0.073 2 0 "[ . 1]" 1
64 1 8 CYS H 1 8 CYS HB3 3.600 2.200 5.200 3.639 2.720 3.868 . 0 0 "[ . 1]" 1
65 1 8 CYS H 1 8 CYS HB2 3.600 2.200 5.200 2.683 2.574 3.069 . 0 0 "[ . 1]" 1
66 1 7 TYR H 1 7 TYR HB2 2.900 . 4.200 2.649 2.579 2.771 . 0 0 "[ . 1]" 1
67 1 16 VAL HB 1 17 GLY H 3.800 2.300 5.500 3.621 2.727 4.262 . 0 0 "[ . 1]" 1
68 1 6 CYS H 1 7 TYR H 4.000 2.400 5.700 4.350 4.226 4.433 . 0 0 "[ . 1]" 1
69 1 13 CYS H 1 14 PHE H 4.100 2.500 5.900 4.250 4.069 4.378 . 0 0 "[ . 1]" 1
70 1 14 PHE H 1 15 CYS H 4.100 2.500 5.900 4.408 4.344 4.483 . 0 0 "[ . 1]" 1
71 1 2 GLY H 1 3 GLY H 3.700 2.200 5.300 3.788 2.506 4.283 . 0 0 "[ . 1]" 1
72 1 16 VAL H 1 17 GLY H 3.100 . 4.500 4.351 4.238 4.480 . 0 0 "[ . 1]" 1
73 1 5 LEU H 1 5 LEU HA 3.600 2.200 5.200 2.947 2.942 2.952 . 0 0 "[ . 1]" 1
74 1 5 LEU HA 1 5 LEU HG 3.400 . 4.900 3.150 3.096 3.234 . 0 0 "[ . 1]" 1
75 1 5 LEU HA 1 5 LEU HB2 4.700 2.800 6.000 3.022 3.019 3.024 . 0 0 "[ . 1]" 1
76 1 18 ARG H 1 18 ARG HG2 3.800 2.300 5.500 3.994 2.477 5.051 . 0 0 "[ . 1]" 1
77 1 18 ARG H 1 18 ARG HB2 3.800 2.300 5.500 2.989 2.513 3.871 . 0 0 "[ . 1]" 1
78 1 18 ARG H 1 18 ARG HB3 4.000 2.400 5.800 3.248 2.588 3.765 . 0 0 "[ . 1]" 1
79 1 5 LEU HA 1 5 LEU MD2 3.500 2.100 5.100 2.068 2.046 2.099 0.054 10 0 "[ . 1]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 12
_Distance_constraint_stats_list.Viol_count 6
_Distance_constraint_stats_list.Viol_total 0.651
_Distance_constraint_stats_list.Viol_max 0.027
_Distance_constraint_stats_list.Viol_rms 0.0030
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0005
_Distance_constraint_stats_list.Viol_average_violations_only 0.0109
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 5 LEU 0.013 0.007 2 0 "[ . 1]"
1 7 TYR 0.000 0.000 . 0 "[ . 1]"
1 9 ARG 0.052 0.027 7 0 "[ . 1]"
1 12 ILE 0.052 0.027 7 0 "[ . 1]"
1 14 PHE 0.000 0.000 . 0 "[ . 1]"
1 16 VAL 0.013 0.007 2 0 "[ . 1]"
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 7 TYR O 1 14 PHE H 2.200 . 2.700 1.978 1.801 2.238 . 0 0 "[ . 1]" 2
2 1 7 TYR H 1 14 PHE O 2.200 . 2.700 1.875 1.744 2.173 . 0 0 "[ . 1]" 2
3 1 9 ARG H 1 12 ILE O 2.200 . 2.700 1.809 1.703 1.932 0.027 7 0 "[ . 1]" 2
4 1 9 ARG O 1 12 ILE H 2.200 . 2.700 2.362 2.165 2.706 0.006 10 0 "[ . 1]" 2
5 1 5 LEU O 1 16 VAL H 2.200 . 2.700 1.838 1.724 1.968 0.006 7 0 "[ . 1]" 2
6 1 5 LEU H 1 16 VAL O 2.200 . 2.700 1.814 1.723 1.891 0.007 2 0 "[ . 1]" 2
7 1 5 LEU N 1 16 VAL O 3.200 2.516 3.927 2.773 2.678 2.842 . 0 0 "[ . 1]" 2
8 1 9 ARG N 1 12 ILE O 3.200 2.516 3.927 2.760 2.674 2.912 . 0 0 "[ . 1]" 2
9 1 9 ARG O 1 12 ILE N 3.200 2.516 3.927 3.301 3.112 3.663 . 0 0 "[ . 1]" 2
10 1 7 TYR N 1 14 PHE O 3.200 2.516 3.927 2.800 2.675 2.956 . 0 0 "[ . 1]" 2
11 1 7 TYR O 1 14 PHE N 3.200 2.516 3.927 2.916 2.731 3.112 . 0 0 "[ . 1]" 2
12 1 5 LEU O 1 16 VAL N 3.200 2.516 3.927 2.793 2.706 2.925 . 0 0 "[ . 1]" 2
stop_
save_
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