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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316727 |
1wct   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1wct
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 56
_Distance_constraint_stats_list.Viol_count 7
_Distance_constraint_stats_list.Viol_total 0.225
_Distance_constraint_stats_list.Viol_max 0.058
_Distance_constraint_stats_list.Viol_rms 0.0135
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0040
_Distance_constraint_stats_list.Viol_average_violations_only 0.0321
_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 1 CGU 0.053 0.052 1 0 "[ ]"
1 2 CYS 0.017 0.017 1 0 "[ ]"
1 3 CYS 0.004 0.004 1 0 "[ ]"
1 4 CGU 0.053 0.053 1 0 "[ ]"
1 5 ASP 0.000 0.000 . 0 "[ ]"
1 6 GLY 0.058 0.058 1 0 "[ ]"
1 7 CYS 0.057 0.040 1 0 "[ ]"
1 8 CYS 0.000 0.000 . 0 "[ ]"
1 10 ALA 0.000 0.000 . 0 "[ ]"
1 11 ALA 0.000 0.000 . 0 "[ ]"
1 12 HYP 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 1 CGU HA 1 1 CGU HB2 2.800 2.200 3.900 2.598 2.598 2.598 . 0 0 "[ ]" 1
2 1 1 CGU HA 1 1 CGU HB3 3.200 2.600 4.300 3.074 3.074 3.074 . 0 0 "[ ]" 1
3 1 1 CGU HA 1 1 CGU HG 2.900 2.300 4.000 2.411 2.411 2.411 . 0 0 "[ ]" 1
4 1 1 CGU HA 1 2 CYS H 2.800 2.200 3.400 2.199 2.199 2.199 0.001 1 0 "[ ]" 1
5 1 1 CGU HB2 1 1 CGU HB3 2.200 . 3.600 1.748 1.748 1.748 0.052 1 0 "[ ]" 1
6 1 1 CGU HB2 1 1 CGU HG 3.200 2.600 4.300 2.811 2.811 2.811 . 0 0 "[ ]" 1
7 1 1 CGU HB2 1 2 CYS H 3.000 2.400 4.200 3.120 3.120 3.120 . 0 0 "[ ]" 1
8 1 1 CGU HB3 1 1 CGU HG 3.000 2.400 4.100 2.996 2.996 2.996 . 0 0 "[ ]" 1
9 1 1 CGU HB3 1 2 CYS H 3.600 2.900 4.900 4.171 4.171 4.171 . 0 0 "[ ]" 1
10 1 2 CYS H 1 2 CYS HA 3.000 2.400 3.600 2.426 2.426 2.426 . 0 0 "[ ]" 1
11 1 2 CYS H 1 2 CYS HB2 3.100 2.500 4.200 3.285 3.285 3.285 . 0 0 "[ ]" 1
12 1 2 CYS H 1 3 CYS H 4.200 3.400 5.500 4.033 4.033 4.033 . 0 0 "[ ]" 1
13 1 2 CYS HA 1 2 CYS HB2 3.200 2.600 4.300 2.841 2.841 2.841 . 0 0 "[ ]" 1
14 1 2 CYS HA 1 2 CYS HB3 3.000 2.400 4.100 2.991 2.991 2.991 . 0 0 "[ ]" 1
15 1 2 CYS HA 1 3 CYS H 3.200 2.600 3.800 3.589 3.589 3.589 . 0 0 "[ ]" 1
16 1 2 CYS HA 1 5 ASP H 3.200 2.600 3.800 3.745 3.745 3.745 . 0 0 "[ ]" 1
17 1 2 CYS HA 1 7 CYS H 3.500 2.800 4.200 4.217 4.217 4.217 0.017 1 0 "[ ]" 1
18 1 2 CYS HA 1 8 CYS H 4.200 3.400 5.500 5.053 5.053 5.053 . 0 0 "[ ]" 1
19 1 2 CYS HA 1 8 CYS HB3 3.700 3.000 4.900 3.946 3.946 3.946 . 0 0 "[ ]" 1
20 1 2 CYS HB2 1 3 CYS H 3.700 3.000 4.900 3.027 3.027 3.027 . 0 0 "[ ]" 1
21 1 2 CYS SG 1 8 CYS SG 2.100 . 3.500 2.041 2.041 2.041 . 0 0 "[ ]" 1
22 1 3 CYS H 1 3 CYS HA 3.700 3.000 4.900 2.996 2.996 2.996 0.004 1 0 "[ ]" 1
23 1 3 CYS H 1 4 CGU H 2.900 2.300 3.500 2.509 2.509 2.509 . 0 0 "[ ]" 1
24 1 3 CYS HA 1 8 CYS H 3.100 2.500 3.700 3.246 3.246 3.246 . 0 0 "[ ]" 1
25 1 4 CGU H 1 4 CGU HA 2.800 2.200 3.400 3.028 3.028 3.028 . 0 0 "[ ]" 1
26 1 4 CGU H 1 4 CGU HB2 3.000 2.400 4.100 2.415 2.415 2.415 . 0 0 "[ ]" 1
27 1 4 CGU H 1 4 CGU HB3 3.000 2.400 4.100 3.680 3.680 3.680 . 0 0 "[ ]" 1
28 1 4 CGU H 1 4 CGU HG 3.200 2.600 3.800 3.710 3.710 3.710 . 0 0 "[ ]" 1
29 1 4 CGU H 1 5 ASP H 2.800 2.200 3.400 2.363 2.363 2.363 . 0 0 "[ ]" 1
30 1 4 CGU HA 1 4 CGU HB2 2.400 . 3.400 3.075 3.075 3.075 . 0 0 "[ ]" 1
31 1 4 CGU HA 1 4 CGU HB3 2.500 . 3.500 2.641 2.641 2.641 . 0 0 "[ ]" 1
32 1 4 CGU HA 1 4 CGU HG 2.700 2.200 3.200 2.361 2.361 2.361 . 0 0 "[ ]" 1
33 1 4 CGU HA 1 5 ASP H 3.200 2.600 3.800 3.543 3.543 3.543 . 0 0 "[ ]" 1
34 1 4 CGU HB2 1 4 CGU HB3 2.200 . 3.600 1.747 1.747 1.747 0.053 1 0 "[ ]" 1
35 1 4 CGU HB2 1 4 CGU HG 3.500 2.700 4.800 3.021 3.021 3.021 . 0 0 "[ ]" 1
36 1 4 CGU HB2 1 5 ASP H 3.100 2.500 4.200 2.916 2.916 2.916 . 0 0 "[ ]" 1
37 1 4 CGU HB3 1 4 CGU HG 2.600 2.100 3.600 2.766 2.766 2.766 . 0 0 "[ ]" 1
38 1 4 CGU HB3 1 5 ASP H 3.000 2.400 4.100 3.633 3.633 3.633 . 0 0 "[ ]" 1
39 1 5 ASP H 1 5 ASP HA 2.800 2.200 3.400 2.936 2.936 2.936 . 0 0 "[ ]" 1
40 1 5 ASP H 1 6 GLY H 3.200 2.600 3.800 2.738 2.738 2.738 . 0 0 "[ ]" 1
41 1 6 GLY H 1 6 GLY HA2 2.500 . 3.000 2.442 2.442 2.442 . 0 0 "[ ]" 1
42 1 6 GLY H 1 6 GLY HA3 2.400 . 2.900 2.958 2.958 2.958 0.058 1 0 "[ ]" 1
43 1 6 GLY H 1 7 CYS H 2.800 2.200 3.400 2.976 2.976 2.976 . 0 0 "[ ]" 1
44 1 6 GLY HA2 1 7 CYS H 2.900 2.300 3.500 3.486 3.486 3.486 . 0 0 "[ ]" 1
45 1 6 GLY HA3 1 7 CYS H 2.800 2.200 3.400 3.193 3.193 3.193 . 0 0 "[ ]" 1
46 1 7 CYS H 1 7 CYS HB2 2.700 2.200 3.700 3.740 3.740 3.740 0.040 1 0 "[ ]" 1
47 1 7 CYS H 1 7 CYS HB3 2.700 2.200 3.700 3.469 3.469 3.469 . 0 0 "[ ]" 1
48 1 7 CYS H 1 8 CYS H 2.500 . 3.000 2.996 2.996 2.996 . 0 0 "[ ]" 1
49 1 7 CYS HA 1 7 CYS HB2 2.900 2.300 4.000 2.678 2.678 2.678 . 0 0 "[ ]" 1
50 1 7 CYS HA 1 7 CYS HB3 2.900 2.300 4.000 2.350 2.350 2.350 . 0 0 "[ ]" 1
51 1 7 CYS HB2 1 8 CYS H 3.300 2.600 4.500 4.407 4.407 4.407 . 0 0 "[ ]" 1
52 1 7 CYS HB3 1 8 CYS H 3.600 2.900 4.800 4.738 4.738 4.738 . 0 0 "[ ]" 1
53 1 10 ALA HA 1 11 ALA H 2.700 2.200 3.300 2.445 2.445 2.445 . 0 0 "[ ]" 1
54 1 11 ALA CB 1 11 ALA H 2.900 2.300 5.000 2.553 2.553 2.553 . 0 0 "[ ]" 1
55 1 11 ALA H 1 11 ALA HA 2.700 2.200 3.200 2.901 2.901 2.901 . 0 0 "[ ]" 1
56 1 12 HYP CB 1 12 HYP HA 2.600 2.100 3.100 2.166 2.166 2.166 . 0 0 "[ ]" 1
stop_
save_
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