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 |
|
|
548754 |
2lrq   |
18390 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lrq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 46
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.397
_Stereo_assign_list.Total_e_high_states 31.162
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 8 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 PHE QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 VAL QG 22 no 60.0 100.0 0.454 0.454 0.000 7 0 no 0.000 0 0
1 16 GLY QA 16 no 100.0 98.2 0.010 0.010 0.000 10 0 no 0.132 0 0
1 18 ARG QG 27 no 0.0 0.0 0.000 0.006 0.006 6 0 no 0.237 0 0
1 19 VAL QG 15 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.183 0 0
1 20 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LEU QD 21 no 100.0 97.3 0.415 0.426 0.012 8 0 no 0.193 0 0
1 21 CYS QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 PHE QB 25 no 80.0 8.1 0.007 0.084 0.078 6 0 no 0.569 0 2
1 26 LEU QB 36 no 90.0 88.7 0.575 0.649 0.073 3 0 no 0.734 0 1
1 26 LEU QD 10 no 100.0 0.0 0.000 0.039 0.039 12 0 no 0.315 0 0
1 28 TYR QB 19 no 10.0 92.3 0.000 0.000 0.000 9 0 no 0.011 0 0
1 32 VAL QG 4 no 100.0 92.2 0.217 0.236 0.018 18 2 no 0.283 0 0
1 33 LEU QD 6 no 70.0 85.8 0.388 0.452 0.064 17 2 no 0.446 0 0
1 34 LYS QB 12 no 20.0 91.6 0.307 0.335 0.028 11 2 no 0.446 0 0
1 34 LYS QD 24 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.237 0 0
1 36 LYS QB 13 no 20.0 99.7 0.118 0.119 0.000 11 5 no 0.045 0 0
1 36 LYS QE 46 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 36 LYS QG 20 no 100.0 100.0 0.003 0.003 0.000 9 3 no 0.097 0 0
1 37 PRO QD 9 no 100.0 100.0 0.014 0.014 0.000 15 3 no 0.203 0 0
1 41 PRO QD 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 VAL QG 1 no 100.0 99.9 16.486 16.510 0.024 36 4 no 0.155 0 0
1 43 GLU QB 30 no 100.0 100.0 0.002 0.002 0.000 5 1 no 0.117 0 0
1 43 GLU QG 17 no 90.0 99.2 0.676 0.682 0.005 10 4 no 0.139 0 0
1 44 TYR QB 7 no 90.0 98.1 0.018 0.018 0.000 17 7 no 0.283 0 0
1 45 TYR QB 33 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.089 0 0
1 51 TRP QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 TRP QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 VAL QG 2 no 100.0 100.0 11.004 11.008 0.005 33 1 no 0.130 0 0
1 64 VAL QG 3 no 100.0 0.0 0.000 0.005 0.005 20 4 no 0.150 0 0
1 65 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LEU QD 11 no 100.0 0.0 0.000 0.008 0.008 12 4 no 0.197 0 0
1 67 TYR QB 18 no 10.0 82.3 0.012 0.015 0.003 9 0 no 0.164 0 0
1 68 ASN QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 ASN QB 29 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 72 VAL QG 14 no 90.0 100.0 0.056 0.056 0.000 10 0 no 0.000 0 0
1 76 GLN QG 23 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.098 0 0
1 78 LEU QB 5 no 100.0 100.0 0.002 0.002 0.000 17 2 no 0.125 0 0
1 78 LEU QD 8 no 100.0 0.0 0.000 0.006 0.006 16 2 no 0.174 0 0
1 82 CYS QB 31 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.201 0 0
stop_
save_
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