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 |
|
|
550327 |
4ar0   |
18459 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_4ar0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 65
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 6.2
_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 0.085
_Stereo_assign_list.Total_e_high_states 3.124
_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 21 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ARG QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 LYS QB 39 yes 100.0 100.0 0.769 0.769 0.000 3 0 no 0.000 0 0
1 35 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 36 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 37 ASP QB 36 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.093 0 0
1 39 GLN QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 42 GLU QB 5 yes 90.0 99.8 0.738 0.739 0.001 9 0 no 0.073 0 0
1 47 LEU QB 19 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.065 0 0
1 47 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 GLN QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 50 LEU QD 32 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.114 0 0
1 53 GLU QB 31 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.119 0 0
1 54 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ASN QB 18 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.127 0 0
1 59 VAL QG 12 no 0.0 0.0 0.000 0.001 0.001 8 4 no 0.070 0 0
1 61 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 VAL QG 9 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.020 0 0
1 67 LYS QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 68 MET QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 70 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.051 0 0
1 71 SER QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 LEU QB 2 yes 100.0 100.0 1.100 1.100 0.000 11 2 no 0.027 0 0
1 72 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.030 0 0
1 73 LYS QB 55 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.169 0 0
1 75 VAL QG 16 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.112 0 0
1 76 PRO QB 15 yes 100.0 99.7 0.433 0.434 0.001 6 0 no 0.126 0 0
1 77 TRP QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 79 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LEU QB 14 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.096 0 0
1 81 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.060 0 0
1 82 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 LEU QD 7 no 0.0 0.0 0.000 0.003 0.003 8 0 no 0.134 0 0
1 84 VAL QG 6 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.135 0 0
1 85 MET QB 25 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.116 0 0
1 86 GLN QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 90 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.074 0 0
1 90 LEU QD 3 no 0.0 0.0 0.000 0.019 0.019 10 0 no 0.230 0 0
1 91 ASP QB 4 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.134 0 0
1 94 GLN QB 21 no 100.0 0.0 0.000 0.006 0.006 6 4 no 0.200 0 0
1 95 GLN QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 ASN QB 47 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.108 0 0
1 99 VAL QG 20 no 100.0 0.0 0.000 0.006 0.006 6 4 no 0.200 0 0
1 100 ASN QD 38 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.070 0 0
1 103 PRO QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 104 ARG QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 LEU QD 1 no 100.0 0.0 0.000 0.008 0.008 12 4 no 0.159 0 0
1 108 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 111 ASP QB 13 no 100.0 0.0 0.000 0.018 0.018 6 0 no 0.323 0 0
1 112 LYS QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 GLN QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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