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 |
|
|
535415 |
2rs7   |
11457 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rs7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 124
_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 0.000
_Stereo_assign_list.Total_e_high_states 14.427
_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 7 GLY QA 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 GLU QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 VAL QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ASP QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 LEU QD 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 ASN QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ASN QD 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 19 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 21 GLY QA 42 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 22 ASN QB 8 no 25.0 100.0 0.002 0.002 0.000 19 6 no 0.000 0 0
1 22 ASN QD 123 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 23 TRP QB 97 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 25 LEU QB 25 no 100.0 100.0 0.926 0.926 0.000 14 5 no 0.000 0 0
1 25 LEU QD 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 27 ASN QD 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LYS QB 79 no 15.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 LYS QD 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 29 LYS QE 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 ARG QB 24 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 31 ARG QD 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 LEU QB 14 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
1 32 LEU QD 3 no 100.0 100.0 0.879 0.879 0.000 42 14 no 0.000 0 0
1 33 ASN QD 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLN QB 40 no 100.0 100.0 0.931 0.931 0.000 10 0 no 0.000 0 0
1 34 GLN QG 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 35 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 36 PHE QB 19 no 100.0 100.0 0.181 0.181 0.000 16 0 no 0.000 0 0
1 37 GLN QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLN QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LYS QB 39 no 100.0 100.0 0.858 0.858 0.000 10 0 no 0.000 0 0
1 38 LYS QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLU QB 31 no 100.0 100.0 0.266 0.266 0.000 12 1 no 0.000 0 0
1 39 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 LYS QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LYS QD 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 ILE QG 26 no 100.0 100.0 0.860 0.860 0.000 13 1 no 0.000 0 0
1 42 GLN QB 81 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 43 GLY QA 20 no 15.0 100.0 0.010 0.010 0.000 16 2 no 0.000 0 0
1 44 GLU QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 GLU QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 TYR QB 30 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 46 LYS QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 GLN QE 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLN QG 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 21 0 no 0.000 0 0
1 51 GLY QA 122 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 52 PRO QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 52 PRO QG 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 54 HIS QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ARG QD 38 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 57 SER QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 PHE QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 GLU QB 29 no 25.0 100.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 61 GLU QG 15 no 100.0 0.0 0.000 0.000 0.000 17 0 no 0.000 0 0
1 62 MET QB 22 no 5.0 100.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 62 MET QG 12 no 100.0 100.0 2.132 2.132 0.000 18 5 no 0.000 0 0
1 64 ILE QG 7 no 100.0 100.0 0.028 0.028 0.000 20 6 no 0.000 0 0
1 65 TYR QB 60 no 100.0 100.0 2.062 2.062 0.000 8 2 no 0.000 0 0
1 67 LYS QB 37 no 100.0 100.0 0.225 0.225 0.000 10 0 no 0.000 0 0
1 67 LYS QG 18 no 60.0 100.0 0.006 0.006 0.000 16 0 no 0.000 0 0
1 68 GLN QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 GLN QE 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 69 LEU QD 6 no 100.0 100.0 0.020 0.020 0.000 21 5 no 0.000 0 0
1 70 GLY QA 124 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 71 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 ARG QG 50 no 100.0 100.0 0.453 0.453 0.000 9 1 no 0.000 0 0
1 72 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 ARG QG 16 no 100.0 100.0 0.143 0.143 0.000 17 2 no 0.000 0 0
1 73 ILE QG 49 no 100.0 100.0 0.294 0.294 0.000 9 1 no 0.000 0 0
1 74 PHE QB 33 no 100.0 100.0 0.145 0.145 0.000 11 1 no 0.000 0 0
1 76 ARG QD 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 76 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 GLU QB 27 no 100.0 100.0 0.154 0.154 0.000 13 5 no 0.000 0 0
1 77 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 GLY QA 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 ASN QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 LYS QD 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 82 LYS QE 36 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 82 LYS QG 35 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 83 LYS QB 82 no 100.0 100.0 0.033 0.033 0.000 5 0 no 0.000 0 0
1 83 LYS QD 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 83 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 84 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 84 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 87 GLN QB 32 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 87 GLN QE 121 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 87 GLN QG 21 no 100.0 100.0 0.090 0.090 0.000 15 3 no 0.000 0 0
1 88 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 89 CYS QB 10 no 100.0 0.0 0.000 0.000 0.000 18 1 no 0.000 0 0
1 91 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 91 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 92 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 93 LEU QB 9 no 100.0 100.0 0.039 0.039 0.000 19 11 no 0.000 0 0
1 93 LEU QD 4 no 100.0 100.0 0.773 0.773 0.000 41 17 no 0.000 0 0
1 94 VAL QG 2 no 100.0 100.0 0.759 0.759 0.000 44 10 no 0.000 0 0
1 95 ARG QB 98 no 100.0 100.0 0.175 0.175 0.000 3 0 no 0.000 0 0
1 95 ARG QD 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 ARG QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 96 GLN QB 43 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 96 GLN QE 17 no 25.0 100.0 0.001 0.001 0.000 17 4 no 0.000 0 0
1 96 GLN QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 97 LEU QD 1 no 100.0 100.0 0.596 0.596 0.000 49 16 no 0.000 0 0
1 98 TYR QB 28 no 100.0 100.0 0.030 0.030 0.000 12 0 no 0.000 0 0
1 99 HIS QB 34 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 100 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 100 LEU QD 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 102 VAL QG 13 no 100.0 100.0 1.184 1.184 0.000 18 6 no 0.000 0 0
1 103 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 104 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 TYR QB 23 no 80.0 100.0 0.173 0.173 0.000 14 4 no 0.000 0 0
1 107 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 108 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 109 GLY QA 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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