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 |
|
|
517640 |
2lc2   |
17588 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lc2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 120
_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 0.003
_Stereo_assign_list.Total_e_high_states 203.817
_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 VAL QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 MET QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 LEU QD 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLN QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLN QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LEU QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ASP QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLU QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ARG QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LEU QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 LEU QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 34 ARG QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ARG QD 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ARG QG 106 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.120 0 0
1 35 VAL QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 HIS QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 SER QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0
1 43 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.006 0 0
1 44 ARG QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ARG QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 44 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 46 PHE QB 20 no 100.0 100.0 10.790 10.791 0.000 14 5 no 0.045 0 0
1 47 LEU QB 16 no 100.0 100.0 3.217 3.217 0.000 15 5 no 0.015 0 0
1 47 LEU QD 6 no 100.0 100.0 12.331 12.331 0.000 21 8 no 0.017 0 0
1 48 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 48 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 49 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0
1 49 LYS QD 59 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.098 0 0
1 49 LYS QE 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 49 LYS QG 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 52 VAL QG 4 no 100.0 100.0 32.941 32.941 0.000 42 10 no 0.003 0 0
1 53 LYS QB 49 no 100.0 100.0 5.163 5.163 0.000 7 1 no 0.001 0 0
1 53 LYS QD 24 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.004 0 0
1 53 LYS QE 39 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.005 0 0
1 53 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.001 0 0
1 54 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 55 MET QB 15 no 100.0 100.0 0.914 0.914 0.000 15 4 no 0.002 0 0
1 55 MET QG 5 no 0.0 0.0 0.000 0.000 0.000 22 8 no 0.004 0 0
1 57 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 LYS QD 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 LYS QE 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 57 LYS QG 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 59 ILE QG 8 no 100.0 100.0 1.176 1.176 0.000 18 2 no 0.003 0 0
1 60 MET QB 63 no 100.0 100.0 1.140 1.140 0.000 5 2 no 0.007 0 0
1 60 MET QG 18 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.004 0 0
1 62 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 63 PRO QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 PRO QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ASN QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.007 0 0
1 65 LYS QD 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 LYS QE 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LYS QG 26 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.017 0 0
1 67 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 68 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.003 0 0
1 69 VAL QG 1 no 100.0 100.0 29.255 29.256 0.000 45 14 no 0.042 0 0
1 70 TYR QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 LYS QB 48 no 100.0 100.0 1.423 1.423 0.000 7 0 no 0.000 0 0
1 71 LYS QD 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 71 LYS QE 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 71 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 LYS QD 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 73 TRP QB 13 no 100.0 100.0 1.515 1.515 0.000 15 0 no 0.005 0 0
1 75 ASP QB 27 no 100.0 100.0 0.777 0.777 0.000 9 0 no 0.000 0 0
1 76 LYS QB 23 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 76 LYS QD 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 76 LYS QE 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 76 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 78 TYR QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 LEU QB 120 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 80 LEU QD 14 no 100.0 100.0 13.235 13.235 0.000 15 3 no 0.000 0 0
1 82 GLN QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 GLN QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 MET QB 10 no 100.0 100.0 4.453 4.453 0.000 16 3 no 0.001 0 0
1 83 MET QG 21 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.006 0 0
1 84 SER QB 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 85 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 85 ASN QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 PHE QB 11 no 100.0 100.0 0.808 0.808 0.000 16 6 no 0.016 0 0
1 87 LEU QB 12 no 100.0 100.0 1.446 1.446 0.000 16 7 no 0.009 0 0
1 87 LEU QD 2 no 100.0 100.0 30.884 30.884 0.000 45 19 no 0.004 0 0
1 88 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.026 0 0
1 88 LYS QD 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.089 0 0
1 88 LYS QE 83 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 88 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.009 0 0
1 90 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 LYS QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 LYS QB 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 94 LYS QD 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 94 LYS QE 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0
1 94 LYS QG 22 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 95 TYR QB 7 no 100.0 100.0 0.498 0.498 0.000 20 11 no 0.006 0 0
1 96 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 ARG QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 ARG QD 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 VAL QG 3 no 100.0 100.0 35.751 35.751 0.000 44 10 no 0.004 0 0
1 99 TYR QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 ASN QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 GLY QA 47 no 100.0 100.0 0.842 0.842 0.000 7 0 no 0.001 0 0
1 102 TYR QB 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 103 VAL QG 9 no 100.0 100.0 11.834 11.834 0.000 17 4 no 0.000 0 0
1 104 ILE QG 28 no 100.0 100.0 0.730 0.730 0.000 9 2 no 0.010 0 0
1 105 HIS QB 17 no 100.0 100.0 1.061 1.061 0.000 14 0 no 0.001 0 0
1 106 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 106 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 107 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 108 TYR QB 64 no 100.0 100.0 1.629 1.629 0.000 4 0 no 0.000 0 0
stop_
save_
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