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 |
|
|
636264 |
6cui   |
30444 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6cui
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 89
_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 0.105
_Stereo_assign_list.Total_e_high_states 7.598
_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 6 PRO QD 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 PRO QB 89 no 50.0 87.5 0.035 0.040 0.005 2 0 no 0.290 0 0
1 7 PRO QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LEU QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 10 PRO QD 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 PRO QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 MET QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LYS QB 7 no 100.0 98.1 0.474 0.483 0.009 8 3 no 0.175 0 0
1 29 LYS QD 20 no 100.0 0.0 0.000 0.009 0.009 5 2 no 0.175 0 0
1 29 LYS QE 43 no 50.0 99.5 0.166 0.167 0.001 3 3 no 0.092 0 0
1 30 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 GLN QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LEU QB 19 no 5.0 97.9 0.000 0.000 0.000 5 0 no 0.014 0 0
1 32 LEU QD 8 no 85.0 98.9 1.647 1.666 0.019 8 6 no 0.264 0 0
1 33 SER QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 35 ASP QB 3 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.084 0 0
1 36 ILE QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LYS QD 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LEU QD 41 no 30.0 98.7 0.132 0.134 0.002 4 2 no 0.140 0 0
1 41 GLY QA 42 no 100.0 0.0 0.000 0.003 0.003 4 4 no 0.137 0 0
1 44 LEU QD 17 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.137 0 0
1 46 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.042 0 0
1 48 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 49 HIS QB 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 ILE QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLN QB 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 52 GLN QE 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 52 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 PRO QB 70 no 100.0 100.0 0.491 0.491 0.000 2 0 no 0.000 0 0
1 58 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 ARG QB 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.090 0 0
1 63 PRO QD 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 PRO QG 68 no 100.0 99.9 1.000 1.001 0.001 2 0 no 0.145 0 0
1 64 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ILE QG 33 no 0.0 0.0 0.000 0.009 0.009 4 0 no 0.166 0 0
1 67 GLU QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 GLU QG 10 no 100.0 0.0 0.000 0.018 0.018 6 0 no 0.278 0 0
1 69 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 73 LEU QD 1 no 100.0 99.8 0.993 0.995 0.002 19 4 no 0.122 0 0
1 78 LEU QB 4 no 100.0 99.9 1.563 1.564 0.001 9 2 no 0.108 0 0
1 78 LEU QD 6 no 0.0 0.0 0.000 0.010 0.010 8 2 no 0.273 0 0
1 80 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LEU QB 18 no 70.0 97.7 0.145 0.149 0.003 5 0 no 0.163 0 0
1 81 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 TYR QB 9 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.081 0 0
1 85 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 CYS QB 40 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.140 0 0
1 89 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 PRO QD 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 LYS QB 52 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.173 0 0
1 107 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 GLU QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 GLU QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.090 0 0
1 110 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 LEU QB 25 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.072 0 0
1 112 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 113 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 118 LEU QD 22 no 100.0 100.0 0.847 0.847 0.000 4 0 no 0.047 0 0
1 119 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 ARG QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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