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 |
|
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608602 |
2na5   |
25928 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2na5
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 31
_Distance_constraint_stats_list.Viol_count 31
_Distance_constraint_stats_list.Viol_total 37.625
_Distance_constraint_stats_list.Viol_max 2.524
_Distance_constraint_stats_list.Viol_rms 0.5826
_Distance_constraint_stats_list.Viol_average_all_restraints 1.2137
_Distance_constraint_stats_list.Viol_average_violations_only 1.2137
_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 3 PRO 0.965 0.965 1 1 [+]
1 4 GLU 0.965 0.965 1 1 [+]
1 5 ALA 2.524 2.524 1 1 [+]
1 6 PRO 3.601 2.524 1 1 [+]
1 7 GLY 1.352 1.077 1 1 [+]
1 8 GLU 2.337 1.735 1 1 [+]
1 9 ASP 4.673 1.831 1 1 [+]
1 10 ALA 2.611 1.831 1 1 [+]
1 11 SER 2.138 2.138 1 1 [+]
1 13 GLU 5.356 1.835 1 1 [+]
1 14 GLU 5.120 1.835 1 1 [+]
1 15 LEU 5.874 2.138 1 1 [+]
1 16 ASN 4.465 1.834 1 1 [+]
1 17 ARG 2.448 1.834 1 1 [+]
1 18 TYR 2.288 1.183 1 1 [+]
1 19 TYR 2.922 1.818 1 1 [+]
1 20 ALA 1.818 1.818 1 1 [+]
1 23 ARG 1.820 1.820 1 1 [+]
1 24 HIS 5.536 1.828 1 1 [+]
1 25 TYR 3.716 1.828 1 1 [+]
1 26 LEU 2.596 1.215 1 1 [+]
1 27 ASN 3.789 1.765 1 1 [+]
1 28 LEU 2.914 1.765 1 1 [+]
1 29 VAL 1.149 1.149 1 1 [+]
1 33 ARG 0.465 0.465 1 0 "[ ]"
1 34 TYR 0.465 0.465 1 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 3 PRO HA 1 4 GLU H . . 1.800 2.765 2.765 2.765 0.965 1 1 [+] 1
2 1 5 ALA HA 1 6 PRO HA . . 1.800 4.324 4.324 4.324 2.524 1 1 [+] 1
3 1 6 PRO HA 1 7 GLY H . . 1.800 2.877 2.877 2.877 1.077 1 1 [+] 1
4 1 7 GLY H 1 8 GLU H . . 1.800 2.075 2.075 2.075 0.275 1 0 "[ ]" 1
5 1 8 GLU H 1 9 ASP H . . 1.800 2.127 2.127 2.127 0.327 1 0 "[ ]" 1
6 1 8 GLU HA 1 9 ASP H . . 1.800 3.535 3.535 3.535 1.735 1 1 [+] 1
7 1 9 ASP H 1 10 ALA H . . 1.800 2.580 2.580 2.580 0.780 1 1 [+] 1
8 1 9 ASP HA 1 10 ALA H . . 1.800 3.631 3.631 3.631 1.831 1 1 [+] 1
9 1 11 SER HA 1 15 LEU H . . 1.800 3.938 3.938 3.938 2.138 1 1 [+] 1
10 1 13 GLU H 1 14 GLU H . . 1.800 3.202 3.202 3.202 1.402 1 1 [+] 1
11 1 13 GLU HA 1 14 GLU H . . 1.800 3.635 3.635 3.635 1.835 1 1 [+] 1
12 1 13 GLU HA 1 16 ASN QB . . 1.800 3.185 3.185 3.185 1.385 1 1 [+] 1
13 1 13 GLU QB 1 14 GLU H . . 1.800 2.534 2.534 2.534 0.734 1 1 [+] 1
14 1 14 GLU H 1 15 LEU H . . 1.800 2.949 2.949 2.949 1.149 1 1 [+] 1
15 1 15 LEU H 1 15 LEU QB . . 1.800 2.573 2.573 2.573 0.773 1 1 [+] 1
16 1 15 LEU HA 1 18 TYR QB . . 1.800 2.983 2.983 2.983 1.183 1 1 [+] 1
17 1 15 LEU QB 1 16 ASN H . . 1.800 2.431 2.431 2.431 0.631 1 1 [+] 1
18 1 16 ASN HA 1 17 ARG H . . 1.800 3.634 3.634 3.634 1.834 1 1 [+] 1
19 1 16 ASN QB 1 17 ARG H . . 1.800 2.414 2.414 2.414 0.614 1 1 [+] 1
20 1 18 TYR H 1 19 TYR H . . 1.800 2.905 2.905 2.905 1.105 1 1 [+] 1
21 1 19 TYR HA 1 20 ALA H . . 1.800 3.618 3.618 3.618 1.818 1 1 [+] 1
22 1 23 ARG HA 1 24 HIS H . . 1.800 3.620 3.620 3.620 1.820 1 1 [+] 1
23 1 24 HIS H 1 25 TYR H . . 1.800 3.045 3.045 3.045 1.245 1 1 [+] 1
24 1 24 HIS HA 1 25 TYR H . . 1.800 3.628 3.628 3.628 1.828 1 1 [+] 1
25 1 24 HIS QB 1 25 TYR H . . 1.800 2.443 2.443 2.443 0.643 1 1 [+] 1
26 1 26 LEU H 1 26 LEU QB . . 1.800 2.372 2.372 2.372 0.572 1 1 [+] 1
27 1 26 LEU H 1 27 ASN H . . 1.800 3.015 3.015 3.015 1.215 1 1 [+] 1
28 1 26 LEU QB 1 27 ASN H . . 1.800 2.609 2.609 2.609 0.809 1 1 [+] 1
29 1 27 ASN HA 1 28 LEU H . . 1.800 3.565 3.565 3.565 1.765 1 1 [+] 1
30 1 28 LEU H 1 29 VAL H . . 1.800 2.949 2.949 2.949 1.149 1 1 [+] 1
31 1 33 ARG HA 1 34 TYR H . . 1.800 2.265 2.265 2.265 0.465 1 0 "[ ]" 1
stop_
save_
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