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 |
|
|
560475 |
2m5v   |
18242 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m5v
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 53
_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 20
_Stereo_assign_list.Total_e_low_states 0.112
_Stereo_assign_list.Total_e_high_states 65.517
_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 9 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ARG QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
1 15 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 TRP QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LEU QD 49 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.227 0 0
1 21 ASP QB 48 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.067 0 0
1 22 LEU QB 6 no 100.0 99.8 3.655 3.663 0.008 11 4 no 0.139 0 0
1 22 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.017 0 0
1 23 GLU QB 9 no 100.0 99.3 1.679 1.691 0.012 8 1 no 0.184 0 0
1 23 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ASP QB 4 no 100.0 99.8 3.476 3.483 0.007 16 2 no 0.166 0 0
1 28 LYS QB 45 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.498 0 0
1 30 LEU QD 2 no 100.0 100.0 8.725 8.728 0.003 17 1 no 0.117 0 0
1 32 PHE QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 PRO QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 46 LEU QD 8 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.100 0 0
1 50 GLU QB 41 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.060 0 0
1 53 GLY QA 22 no 100.0 100.0 0.528 0.528 0.000 4 0 no 0.018 0 0
1 54 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 56 PRO QB 27 no 100.0 100.0 2.726 2.726 0.001 3 0 no 0.065 0 0
1 57 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LEU QB 11 no 100.0 100.0 2.640 2.640 0.000 8 3 no 0.000 0 0
1 59 LEU QD 5 no 100.0 100.0 18.138 18.145 0.006 13 3 no 0.091 0 0
1 62 LEU QB 26 no 100.0 100.0 1.482 1.482 0.000 3 0 no 0.000 0 0
1 62 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 63 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LYS QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LYS QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 TYR QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 GLU QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 GLU QG 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 73 VAL QG 14 no 100.0 100.0 0.504 0.504 0.000 7 0 no 0.019 0 0
1 75 VAL QG 19 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.134 0 0
1 76 VAL QG 18 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.152 0 0
1 77 LEU QB 12 no 100.0 100.0 0.210 0.210 0.000 8 4 no 0.000 0 0
1 77 LEU QD 3 no 100.0 99.9 1.431 1.433 0.002 17 3 no 0.084 0 0
1 82 VAL QG 15 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.148 0 0
1 83 MET QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 ASN QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 LEU QD 7 no 100.0 99.7 4.281 4.293 0.012 9 0 no 0.206 0 0
1 89 VAL QG 13 no 100.0 100.0 4.276 4.276 0.001 7 0 no 0.071 0 0
1 91 GLN QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LEU QD 1 no 100.0 99.9 11.655 11.671 0.016 20 3 no 0.142 0 0
1 95 ILE QG 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 96 CYS QB 53 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.046 0 0
1 102 GLU QG 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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