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 |
|
|
535397 |
2rs6   |
11456 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rs6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 111
_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 17.391
_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 92 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 8 ILE QG 24 no 100.0 100.0 1.044 1.044 0.000 12 1 no 0.000 0 0
1 9 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 LYS QD 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 ASN QB 39 no 100.0 100.0 0.036 0.036 0.000 10 4 no 0.000 0 0
1 11 PHE QB 32 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 12 LEU QB 15 no 100.0 100.0 0.882 0.882 0.000 17 7 no 0.000 0 0
1 12 LEU QD 2 no 100.0 100.0 0.474 0.474 0.000 42 19 no 0.000 0 0
1 13 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 15 TRP QB 18 no 100.0 100.0 0.676 0.676 0.000 14 2 no 0.000 0 0
1 16 CYS QB 9 no 100.0 100.0 0.635 0.635 0.000 25 11 no 0.000 0 0
1 17 GLY QA 57 no 100.0 100.0 0.900 0.900 0.000 6 0 no 0.000 0 0
1 18 LYS QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 ARG QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ARG QD 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 ARG QG 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 20 LYS QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 MET QB 22 no 100.0 100.0 0.669 0.669 0.000 13 6 no 0.000 0 0
1 21 MET QG 45 no 100.0 100.0 1.120 1.120 0.000 8 2 no 0.000 0 0
1 23 PRO QB 35 no 45.0 100.0 0.007 0.007 0.000 11 6 no 0.000 0 0
1 23 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 23 PRO QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 TYR QB 56 no 100.0 100.0 0.205 0.205 0.000 6 0 no 0.000 0 0
1 26 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 GLU QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ILE QG 36 no 100.0 100.0 0.093 0.093 0.000 10 3 no 0.000 0 0
1 28 ARG QB 16 no 95.0 100.0 0.377 0.377 0.000 15 8 no 0.000 0 0
1 28 ARG QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 VAL QG 12 no 100.0 100.0 1.092 1.092 0.000 19 9 no 0.000 0 0
1 31 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 33 LYS QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 LYS QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 ARG QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ARG QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLN QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 GLN QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 LYS QB 21 no 100.0 100.0 1.237 1.237 0.000 13 4 no 0.000 0 0
1 38 PHE QB 26 no 95.0 100.0 0.007 0.007 0.000 12 2 no 0.000 0 0
1 39 MET QB 38 no 95.0 100.0 0.190 0.190 0.000 10 4 no 0.000 0 0
1 39 MET QG 29 no 100.0 100.0 1.339 1.339 0.000 12 5 no 0.000 0 0
1 40 CYS QB 11 no 100.0 100.0 0.174 0.174 0.000 19 3 no 0.000 0 0
1 41 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 VAL QG 3 no 100.0 100.0 1.203 1.203 0.000 40 8 no 0.000 0 0
1 43 ARG QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ARG QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 VAL QG 4 no 100.0 100.0 0.819 0.819 0.000 40 15 no 0.000 0 0
1 45 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 45 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 PHE QB 23 no 100.0 100.0 0.016 0.016 0.000 12 1 no 0.000 0 0
1 48 ASN QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 TYR QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 MET QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 MET QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 GLY QA 28 no 100.0 100.0 0.380 0.380 0.000 12 4 no 0.000 0 0
1 54 ASN QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 57 ASN QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 LYS QD 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 LYS QE 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 LYS QG 17 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 59 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 LYS QD 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 ASP QB 14 no 30.0 100.0 0.083 0.083 0.000 17 4 no 0.000 0 0
1 62 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 GLN QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 ASN QB 19 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 64 ASN QD 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 67 ARG QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 ARG QD 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 67 ARG QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 69 PHE QB 31 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 70 VAL QG 5 no 100.0 100.0 0.078 0.078 0.000 37 15 no 0.000 0 0
1 71 ASN QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 ASN QD 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 TYR QB 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 73 LEU QB 13 no 100.0 100.0 0.424 0.424 0.000 19 10 no 0.000 0 0
1 73 LEU QD 1 no 100.0 100.0 0.405 0.405 0.000 53 17 no 0.000 0 0
1 74 VAL QG 8 no 100.0 100.0 0.047 0.047 0.000 25 4 no 0.000 0 0
1 75 ARG QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 75 ARG QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 ILE QG 20 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 77 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 ASN QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 GLU QB 10 no 100.0 100.0 1.275 1.275 0.000 23 7 no 0.000 0 0
1 78 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 79 VAL QG 6 no 100.0 100.0 0.948 0.948 0.000 36 11 no 0.000 0 0
1 80 LYS QB 33 no 85.0 100.0 0.159 0.159 0.000 11 2 no 0.000 0 0
1 80 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 SER QB 91 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 82 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 83 GLU QB 34 no 80.0 100.0 0.016 0.016 0.000 11 3 no 0.000 0 0
1 83 GLU QG 25 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 84 VAL QG 7 no 100.0 100.0 0.380 0.380 0.000 33 13 no 0.000 0 0
1 85 PRO QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 85 PRO QG 48 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 87 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 88 GLY QA 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 89 ILE QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 VAL QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 PRO QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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