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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639159 |
6a3z   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6a3z
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 52
_Distance_constraint_stats_list.Viol_count 115
_Distance_constraint_stats_list.Viol_total 164.028
_Distance_constraint_stats_list.Viol_max 0.774
_Distance_constraint_stats_list.Viol_rms 0.0359
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0079
_Distance_constraint_stats_list.Viol_average_violations_only 0.0713
_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 ALA 0.010 0.010 20 0 "[ . 1 . 2]"
1 2 THR 1.924 0.182 11 0 "[ . 1 . 2]"
1 3 PRO 1.924 0.182 11 0 "[ . 1 . 2]"
1 5 GLU 0.090 0.090 16 0 "[ . 1 . 2]"
1 6 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 ALA 0.090 0.090 16 0 "[ . 1 . 2]"
1 10 ASP 0.799 0.137 19 0 "[ . 1 . 2]"
1 11 ASN 1.383 0.137 19 0 "[ . 1 . 2]"
1 12 VAL 0.003 0.003 13 0 "[ . 1 . 2]"
1 13 CYS 0.003 0.003 13 0 "[ . 1 . 2]"
1 14 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 MET 0.188 0.064 18 0 "[ . 1 . 2]"
1 21 VAL 0.376 0.128 20 0 "[ . 1 . 2]"
1 22 THR 0.376 0.128 20 0 "[ . 1 . 2]"
1 23 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 ARG 0.008 0.006 20 0 "[ . 1 . 2]"
1 27 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 ASN 2.143 0.774 12 1 "[ . 1 + . 2]"
1 31 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 ILE 1.327 0.131 20 0 "[ . 1 . 2]"
1 33 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 HIS 0.461 0.061 5 0 "[ . 1 . 2]"
1 35 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 CYS 0.461 0.061 5 0 "[ . 1 . 2]"
1 38 LEU 0.126 0.058 17 0 "[ . 1 . 2]"
1 39 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 SER 0.126 0.058 17 0 "[ . 1 . 2]"
1 41 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 PHE 0.048 0.027 14 0 "[ . 1 . 2]"
1 44 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 THR 0.246 0.246 14 0 "[ . 1 . 2]"
1 48 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 53 MET 0.246 0.246 14 0 "[ . 1 . 2]"
1 54 ASP 0.075 0.051 8 0 "[ . 1 . 2]"
1 55 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 56 LEU 0.075 0.051 8 0 "[ . 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 1 ALA HA 1 32 ILE MD . . 4.500 4.002 3.577 4.510 0.010 20 0 "[ . 1 . 2]" 1
2 1 2 THR HA 1 3 PRO QD . . 3.100 2.151 2.070 2.218 . 0 0 "[ . 1 . 2]" 1
3 1 2 THR HA 1 3 PRO HG2 . . 4.500 4.595 4.483 4.682 0.182 11 0 "[ . 1 . 2]" 1
4 1 5 GLU HA 1 8 ALA H . . 4.300 3.618 3.393 4.390 0.090 16 0 "[ . 1 . 2]" 1
5 1 5 GLU HA 1 32 ILE MD . . 5.200 4.573 4.156 5.062 . 0 0 "[ . 1 . 2]" 1
6 1 6 LEU HA 1 6 LEU MD2 . . 3.100 2.154 2.010 2.360 . 0 0 "[ . 1 . 2]" 1
7 1 6 LEU HA 1 32 ILE MD . . 3.800 2.560 2.120 3.073 . 0 0 "[ . 1 . 2]" 1
8 1 8 ALA HA 1 10 ASP H . . 4.300 4.080 4.011 4.142 . 0 0 "[ . 1 . 2]" 1
9 1 10 ASP HA 1 11 ASN H . . 3.300 3.320 3.176 3.437 0.137 19 0 "[ . 1 . 2]" 1
10 1 11 ASN HA 1 11 ASN HD21 . . 4.200 3.935 3.825 4.116 . 0 0 "[ . 1 . 2]" 1
11 1 11 ASN HA 1 11 ASN HD22 . . 5.000 4.971 4.538 5.054 0.054 11 0 "[ . 1 . 2]" 1
12 1 11 ASN HA 1 20 MET H . . 4.700 4.683 4.562 4.764 0.064 18 0 "[ . 1 . 2]" 1
13 1 12 VAL HA 1 13 CYS HB3 . . 4.600 4.569 4.508 4.603 0.003 13 0 "[ . 1 . 2]" 1
14 1 12 VAL HA 1 18 GLU H . . 5.100 4.594 4.432 4.724 . 0 0 "[ . 1 . 2]" 1
15 1 13 CYS HA 1 15 ILE H . . 4.200 3.973 3.941 3.996 . 0 0 "[ . 1 . 2]" 1
16 1 13 CYS HA 1 16 CYS H . . 5.000 4.843 4.799 4.889 . 0 0 "[ . 1 . 2]" 1
17 1 14 ILE HA 1 14 ILE MD . . 3.100 2.424 2.300 2.465 . 0 0 "[ . 1 . 2]" 1
18 1 14 ILE HA 1 17 ARG H . . 3.900 2.908 2.860 2.957 . 0 0 "[ . 1 . 2]" 1
19 1 14 ILE HA 1 17 ARG HG3 . . 4.900 3.458 3.340 3.604 . 0 0 "[ . 1 . 2]" 1
20 1 14 ILE HA 1 18 GLU H . . 5.300 4.601 4.583 4.641 . 0 0 "[ . 1 . 2]" 1
21 1 19 GLU HA 1 20 MET H . . 2.600 2.279 2.257 2.307 . 0 0 "[ . 1 . 2]" 1
22 1 20 MET HA 1 21 VAL H . . 3.300 2.228 2.158 2.598 . 0 0 "[ . 1 . 2]" 1
23 1 21 VAL HA 1 22 THR MG . . 4.800 4.530 4.170 4.928 0.128 20 0 "[ . 1 . 2]" 1
24 1 22 THR HA 1 23 GLY QA . . 4.600 4.173 3.962 4.440 . 0 0 "[ . 1 . 2]" 1
25 1 24 ALA HA 1 25 LYS H . . 2.800 2.365 2.235 2.413 . 0 0 "[ . 1 . 2]" 1
26 1 24 ALA HA 1 35 THR H . . 3.100 2.458 2.305 2.666 . 0 0 "[ . 1 . 2]" 1
27 1 26 ARG HA 1 27 LEU H . . 3.200 2.193 2.141 2.278 . 0 0 "[ . 1 . 2]" 1
28 1 26 ARG HA 1 32 ILE MD . . 3.800 3.652 3.474 3.806 0.006 20 0 "[ . 1 . 2]" 1
29 1 27 LEU HA 1 28 PRO QG . . 4.500 3.998 3.990 4.005 . 0 0 "[ . 1 . 2]" 1
30 1 28 PRO HA 1 30 ASN H . . 4.200 3.677 3.613 3.716 . 0 0 "[ . 1 . 2]" 1
31 1 29 CYS HA 1 30 ASN H . . 3.600 3.232 3.056 3.266 . 0 0 "[ . 1 . 2]" 1
32 1 29 CYS HA 1 31 HIS H . . 5.400 5.222 4.511 5.353 . 0 0 "[ . 1 . 2]" 1
33 1 30 ASN HA 1 30 ASN HD22 . . 4.300 4.294 3.316 5.074 0.774 12 1 "[ . 1 + . 2]" 1
34 1 30 ASN HA 1 31 HIS H . . 3.500 2.706 2.639 3.088 . 0 0 "[ . 1 . 2]" 1
35 1 32 ILE HA 1 32 ILE MD . . 3.700 3.765 3.693 3.831 0.131 20 0 "[ . 1 . 2]" 1
36 1 32 ILE HA 1 32 ILE MG . . 3.500 2.441 2.371 2.511 . 0 0 "[ . 1 . 2]" 1
37 1 32 ILE HA 1 33 PHE H . . 2.700 2.198 2.167 2.227 . 0 0 "[ . 1 . 2]" 1
38 1 33 PHE HA 1 33 PHE QD . . 4.200 2.628 2.270 2.927 . 0 0 "[ . 1 . 2]" 1
39 1 33 PHE HA 1 34 HIS H . . 3.100 2.317 2.221 2.436 . 0 0 "[ . 1 . 2]" 1
40 1 34 HIS HA 1 37 CYS H . . 4.300 4.315 4.250 4.361 0.061 5 0 "[ . 1 . 2]" 1
41 1 38 LEU HA 1 40 SER H . . 4.600 4.214 3.858 4.658 0.058 17 0 "[ . 1 . 2]" 1
42 1 38 LEU HA 1 41 TRP HB3 . . 3.600 2.280 1.997 2.489 . 0 0 "[ . 1 . 2]" 1
43 1 39 ARG HA 1 42 PHE QD . . 4.700 3.461 2.752 4.556 . 0 0 "[ . 1 . 2]" 1
44 1 40 SER HA 1 42 PHE H . . 5.000 4.633 4.428 4.922 . 0 0 "[ . 1 . 2]" 1
45 1 42 PHE HA 1 42 PHE QE . . 4.400 4.307 4.195 4.427 0.027 14 0 "[ . 1 . 2]" 1
46 1 42 PHE HA 1 47 THR H . . 5.400 4.150 3.449 4.695 . 0 0 "[ . 1 . 2]" 1
47 1 44 ARG HA 1 44 ARG QG . . 3.500 2.621 2.419 2.916 . 0 0 "[ . 1 . 2]" 1
48 1 47 THR HA 1 48 CYS H . . 3.100 2.261 2.149 2.615 . 0 0 "[ . 1 . 2]" 1
49 1 47 THR HA 1 53 MET H . . 4.200 3.800 3.369 4.446 0.246 14 0 "[ . 1 . 2]" 1
50 1 50 THR HA 1 50 THR MG . . 3.300 3.195 3.129 3.206 . 0 0 "[ . 1 . 2]" 1
51 1 54 ASP HA 1 55 VAL MG1 . . 4.300 4.028 3.753 4.200 . 0 0 "[ . 1 . 2]" 1
52 1 54 ASP HA 1 56 LEU H . . 4.100 3.950 3.755 4.151 0.051 8 0 "[ . 1 . 2]" 1
stop_
save_
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