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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454638 |
3btb   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_3btb
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 67
_Distance_constraint_stats_list.Viol_count 183
_Distance_constraint_stats_list.Viol_total 752.708
_Distance_constraint_stats_list.Viol_max 0.673
_Distance_constraint_stats_list.Viol_rms 0.0918
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0281
_Distance_constraint_stats_list.Viol_average_violations_only 0.2057
_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 0.395 0.128 20 0 "[ . 1 . 2]"
1 3 GLU 1.310 0.195 9 0 "[ . 1 . 2]"
1 4 LEU 5.699 0.673 8 7 "[ . *+*1* * . -*]"
1 5 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 ASP 2.156 0.193 7 0 "[ . 1 . 2]"
1 7 ASP 0.849 0.188 11 0 "[ . 1 . 2]"
1 8 TYR 13.466 0.538 9 9 "[* .* +1- *.* ***]"
1 9 GLU 5.926 0.203 19 0 "[ . 1 . 2]"
1 10 ASP 4.585 0.339 19 0 "[ . 1 . 2]"
1 11 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 MET 3.169 0.236 11 0 "[ . 1 . 2]"
1 13 GLU 0.780 0.205 11 0 "[ . 1 . 2]"
1 14 GLU 5.645 0.507 19 1 "[ . 1 . +2]"
1 15 ASN 0.560 0.507 19 1 "[ . 1 . +2]"
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 HA 1 2 GLU QG 2.800 . 3.300 2.649 2.373 3.016 . 0 0 "[ . 1 . 2]" 1
2 1 2 GLU HA 1 3 GLU H 2.800 . 3.300 2.914 2.241 3.428 0.128 20 0 "[ . 1 . 2]" 1
3 1 3 GLU HA 1 4 LEU H 2.800 . 3.300 2.759 2.153 3.495 0.195 9 0 "[ . 1 . 2]" 1
4 1 4 LEU H 1 4 LEU HA 2.800 . 3.300 2.883 2.712 2.970 . 0 0 "[ . 1 . 2]" 1
5 1 4 LEU H 1 4 LEU MD1 4.500 . 5.000 4.072 3.639 4.216 . 0 0 "[ . 1 . 2]" 1
6 1 4 LEU H 1 4 LEU MD2 4.500 . 5.000 3.769 2.510 4.181 . 0 0 "[ . 1 . 2]" 1
7 1 4 LEU HA 1 4 LEU MD1 4.500 . 5.000 2.678 1.980 3.896 . 0 0 "[ . 1 . 2]" 1
8 1 4 LEU HA 1 4 LEU MD2 2.800 . 3.300 2.885 2.089 3.973 0.673 8 7 "[ . *+*1* * . -*]" 1
9 1 4 LEU QB 1 5 GLN H 4.500 . 5.000 3.302 2.094 4.071 . 0 0 "[ . 1 . 2]" 1
10 1 4 LEU MD1 1 5 GLN H 4.500 . 5.000 3.095 2.032 4.121 . 0 0 "[ . 1 . 2]" 1
11 1 4 LEU MD1 1 8 TYR QD 4.500 . 5.000 2.581 2.018 3.423 . 0 0 "[ . 1 . 2]" 1
12 1 4 LEU MD1 1 8 TYR QE 4.500 . 5.000 2.605 1.969 3.526 . 0 0 "[ . 1 . 2]" 1
13 1 4 LEU MD2 1 5 GLN H 4.500 . 5.000 3.795 2.837 4.227 . 0 0 "[ . 1 . 2]" 1
14 1 4 LEU MD2 1 8 TYR QD 4.500 . 5.000 2.941 2.069 3.547 . 0 0 "[ . 1 . 2]" 1
15 1 4 LEU MD2 1 8 TYR QE 4.500 . 5.000 2.777 1.966 3.522 . 0 0 "[ . 1 . 2]" 1
16 1 5 GLN H 1 5 GLN QG 4.500 . 5.000 2.663 2.128 3.534 . 0 0 "[ . 1 . 2]" 1
17 1 5 GLN HA 1 5 GLN HB2 2.400 . 2.700 2.471 2.303 2.586 . 0 0 "[ . 1 . 2]" 1
18 1 5 GLN HA 1 5 GLN HB3 2.400 . 2.700 2.450 2.340 2.630 . 0 0 "[ . 1 . 2]" 1
19 1 6 ASP HA 1 7 ASP H 2.800 . 3.300 2.717 2.199 3.488 0.188 11 0 "[ . 1 . 2]" 1
20 1 6 ASP HB2 1 8 TYR H 4.500 . 5.000 4.254 2.823 5.093 0.093 19 0 "[ . 1 . 2]" 1
21 1 6 ASP HB3 1 8 TYR H 4.500 . 5.000 4.950 3.819 5.193 0.193 7 0 "[ . 1 . 2]" 1
22 1 7 ASP H 1 8 TYR H 4.500 . 5.000 3.535 2.693 4.163 . 0 0 "[ . 1 . 2]" 1
23 1 7 ASP HA 1 8 TYR H 2.800 . 3.300 2.714 2.168 3.170 . 0 0 "[ . 1 . 2]" 1
24 1 7 ASP HB2 1 8 TYR H 4.500 . 5.000 4.407 3.873 4.667 . 0 0 "[ . 1 . 2]" 1
25 1 7 ASP HB3 1 8 TYR H 4.500 . 5.000 4.529 4.144 4.763 . 0 0 "[ . 1 . 2]" 1
26 1 8 TYR H 1 8 TYR HA 2.800 . 3.300 2.860 2.632 2.989 . 0 0 "[ . 1 . 2]" 1
27 1 8 TYR H 1 8 TYR QD 4.500 . 5.000 2.525 2.094 3.160 . 0 0 "[ . 1 . 2]" 1
28 1 8 TYR H 1 8 TYR QE 4.500 . 5.000 4.674 4.365 5.109 0.109 3 0 "[ . 1 . 2]" 1
29 1 8 TYR H 1 9 GLU H 4.500 . 5.000 2.731 2.242 3.275 . 0 0 "[ . 1 . 2]" 1
30 1 8 TYR HA 1 8 TYR QB 2.400 . 2.700 2.139 2.102 2.201 . 0 0 "[ . 1 . 2]" 1
31 1 8 TYR HA 1 8 TYR QE 4.500 . 5.000 5.494 5.417 5.538 0.538 9 9 "[* .* +1- *.* ***]" 1
32 1 8 TYR HA 1 9 GLU H 2.800 . 3.300 3.405 3.342 3.432 0.132 13 0 "[ . 1 . 2]" 1
33 1 8 TYR QB 1 9 GLU H 4.500 . 5.000 3.281 3.018 3.428 . 0 0 "[ . 1 . 2]" 1
34 1 8 TYR QB 1 11 MET H 4.500 . 5.000 4.076 3.698 4.264 . 0 0 "[ . 1 . 2]" 1
35 1 8 TYR QD 1 9 GLU H 4.500 . 5.000 2.517 2.102 2.907 . 0 0 "[ . 1 . 2]" 1
36 1 8 TYR QD 1 9 GLU HA 4.500 . 5.000 3.760 3.459 3.892 . 0 0 "[ . 1 . 2]" 1
37 1 8 TYR QD 1 9 GLU QG 4.500 . 5.000 3.405 2.925 3.707 . 0 0 "[ . 1 . 2]" 1
38 1 8 TYR QD 1 11 MET H 4.500 . 5.000 2.779 2.415 3.147 . 0 0 "[ . 1 . 2]" 1
39 1 8 TYR QD 1 12 MET ME 4.500 . 5.000 2.859 2.083 3.491 . 0 0 "[ . 1 . 2]" 1
40 1 8 TYR QD 1 12 MET HG2 4.500 . 5.000 2.429 2.011 3.489 . 0 0 "[ . 1 . 2]" 1
41 1 8 TYR QD 1 12 MET HG3 4.500 . 5.000 2.987 2.005 3.936 . 0 0 "[ . 1 . 2]" 1
42 1 8 TYR QE 1 9 GLU H 4.500 . 5.000 3.465 3.276 3.688 . 0 0 "[ . 1 . 2]" 1
43 1 8 TYR QE 1 9 GLU QG 4.500 . 5.000 3.370 3.000 3.616 . 0 0 "[ . 1 . 2]" 1
44 1 8 TYR QE 1 10 ASP HA 4.500 . 5.000 2.572 2.081 4.063 . 0 0 "[ . 1 . 2]" 1
45 1 8 TYR QE 1 11 MET H 4.500 . 5.000 3.521 3.105 3.910 . 0 0 "[ . 1 . 2]" 1
46 1 8 TYR QE 1 12 MET ME 4.500 . 5.000 2.715 1.903 3.555 . 0 0 "[ . 1 . 2]" 1
47 1 8 TYR QE 1 12 MET HG2 4.500 . 5.000 3.396 2.672 4.228 . 0 0 "[ . 1 . 2]" 1
48 1 8 TYR QE 1 12 MET HG3 4.500 . 5.000 3.088 2.755 3.487 . 0 0 "[ . 1 . 2]" 1
49 1 9 GLU H 1 9 GLU QG 4.500 . 5.000 2.173 1.935 2.345 . 0 0 "[ . 1 . 2]" 1
50 1 9 GLU H 1 10 ASP H 4.500 . 5.000 3.270 2.850 3.575 . 0 0 "[ . 1 . 2]" 1
51 1 9 GLU HA 1 9 GLU HB2 2.400 . 2.700 2.891 2.878 2.903 0.203 19 0 "[ . 1 . 2]" 1
52 1 9 GLU HA 1 9 GLU HB3 2.400 . 2.700 2.394 2.312 2.457 . 0 0 "[ . 1 . 2]" 1
53 1 9 GLU HA 1 9 GLU QG 2.800 . 3.300 2.057 1.979 2.105 . 0 0 "[ . 1 . 2]" 1
54 1 9 GLU HA 1 10 ASP H 2.800 . 3.300 2.172 1.939 2.756 . 0 0 "[ . 1 . 2]" 1
55 1 9 GLU HB3 1 10 ASP H 4.500 . 5.000 4.103 3.688 4.524 . 0 0 "[ . 1 . 2]" 1
56 1 9 GLU QG 1 10 ASP H 4.500 . 5.000 3.923 3.620 4.396 . 0 0 "[ . 1 . 2]" 1
57 1 10 ASP H 1 10 ASP HA 2.800 . 3.300 2.191 2.055 2.868 . 0 0 "[ . 1 . 2]" 1
58 1 10 ASP HA 1 10 ASP HB2 2.400 . 2.700 2.903 2.522 3.039 0.339 19 0 "[ . 1 . 2]" 1
59 1 11 MET H 1 11 MET HA 2.800 . 3.300 2.950 2.867 2.999 . 0 0 "[ . 1 . 2]" 1
60 1 12 MET H 1 12 MET HA 2.400 . 2.700 2.858 2.732 2.936 0.236 11 0 "[ . 1 . 2]" 1
61 1 13 GLU H 1 14 GLU H 4.500 . 5.000 3.534 1.820 4.460 . 0 0 "[ . 1 . 2]" 1
62 1 13 GLU HA 1 14 GLU H 2.800 . 3.300 2.782 2.211 3.505 0.205 11 0 "[ . 1 . 2]" 1
63 1 14 GLU HA 1 14 GLU HB2 2.400 . 2.700 2.757 2.372 2.949 0.249 10 0 "[ . 1 . 2]" 1
64 1 14 GLU HA 1 14 GLU HB3 2.400 . 2.700 2.660 2.318 2.948 0.248 5 0 "[ . 1 . 2]" 1
65 1 14 GLU HA 1 14 GLU QG 2.400 . 2.700 2.236 2.123 2.382 . 0 0 "[ . 1 . 2]" 1
66 1 14 GLU HA 1 15 ASN H 4.500 . 5.000 2.371 2.001 3.069 . 0 0 "[ . 1 . 2]" 1
67 1 14 GLU HA 1 15 ASN HD21 4.500 . 5.000 4.289 2.909 5.507 0.507 19 1 "[ . 1 . +2]" 1
stop_
save_
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