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 |
|
|
424405 |
2fvt   |
6964 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2fvt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 81
_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 0.005
_Stereo_assign_list.Total_e_high_states 33.608
_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 17 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 19 TYR QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 20 GLY QA 78 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 23 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 TYR QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 26 PHE QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 29 MET QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 35 LEU QD 16 no 95.0 100.0 1.320 1.320 0.000 14 6 no 0.015 0 0
1 36 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 36 LEU QD 4 no 95.0 100.0 0.991 0.991 0.000 25 11 no 0.024 0 0
1 38 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 38 LEU QD 1 no 100.0 100.0 4.325 4.325 0.000 28 12 no 0.027 0 0
1 39 PRO QD 50 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 40 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 VAL QG 8 no 100.0 100.0 5.350 5.351 0.000 18 2 no 0.033 0 0
1 43 TRP QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.015 0 0
1 45 TRP QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 VAL QG 2 no 100.0 100.0 3.497 3.497 0.000 26 2 no 0.051 0 0
1 49 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLN QB 81 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.017 0 0
1 52 GLN QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 ARG QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 ARG QG 42 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.081 0 0
1 56 TYR QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 58 LEU QD 13 no 100.0 100.0 1.801 1.801 0.000 16 7 no 0.013 0 0
1 59 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 ARG QB 39 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.103 0 0
1 61 VAL QG 12 no 100.0 100.0 0.685 0.685 0.000 16 6 no 0.014 0 0
1 63 ASP QB 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 ASN QB 22 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 69 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 71 LEU QD 14 no 95.0 100.0 1.228 1.228 0.000 15 8 no 0.014 0 0
1 72 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 VAL QG 9 no 40.0 99.9 0.128 0.129 0.000 18 3 no 0.039 0 0
1 74 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 VAL QG 17 no 85.0 100.0 2.594 2.594 0.000 10 2 no 0.056 0 0
1 80 TRP QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 81 ILE QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 PRO QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 PRO QD 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 LEU QD 6 no 100.0 100.0 3.686 3.686 0.000 23 5 no 0.013 0 0
1 87 ARG QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0
1 88 GLU QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 90 LEU QD 3 no 100.0 100.0 3.618 3.618 0.000 26 13 no 0.016 0 0
1 93 VAL QG 11 no 35.0 99.8 0.039 0.039 0.000 16 2 no 0.028 0 0
1 94 ASN QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 VAL QG 10 no 100.0 100.0 1.005 1.005 0.000 18 4 no 0.015 0 0
1 96 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 LEU QD 15 no 100.0 100.0 1.610 1.610 0.000 14 3 no 0.007 0 0
1 98 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 MET QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 MET QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 GLN QE 79 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.056 0 0
1 104 PRO QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 ARG QG 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 TYR QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 110 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 MET QG 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 113 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 VAL QG 5 no 100.0 100.0 1.108 1.108 0.000 23 0 no 0.028 0 0
1 123 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 123 LEU QD 7 no 100.0 100.0 0.321 0.321 0.000 21 2 no 0.000 0 0
1 126 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.021 0 0
1 128 LEU QD 53 no 15.0 100.0 0.296 0.296 0.000 3 0 no 0.026 0 0
stop_
save_
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