NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
381054 |
1itl   |
cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1itl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 76
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 5.3
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 3.010
_Stereo_assign_list.Total_e_high_states 3.219
_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 4 CYS QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 ASP QB 23 no 100.0 0.0 0.000 0.011 0.011 8 0 no 0.102 0 0
1 6 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 9 GLN QG 76 no 100.0 91.1 0.209 0.229 0.020 1 0 no 0.143 0 0
1 12 ILE QG 35 no 100.0 0.0 0.000 0.023 0.023 6 0 no 0.152 0 0
1 15 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 16 ASN QB 7 no 100.0 0.0 0.000 0.534 0.534 12 4 yes 0.590 0 1
1 16 ASN QD 27 no 100.0 0.0 0.000 0.035 0.035 8 4 no 0.188 0 0
1 17 SER QB 64 no 100.0 0.0 0.000 0.134 0.134 4 0 no 0.366 0 0
1 18 LEU QB 63 no 100.0 0.0 0.000 0.317 0.317 4 0 yes 0.563 0 1
1 18 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 24 LEU QB 62 no 100.0 0.0 0.000 0.360 0.360 4 0 yes 0.532 0 1
1 24 LEU QD 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 CYS QB 26 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 28 LEU QB 60 no 100.0 0.0 0.000 0.062 0.062 4 0 no 0.198 0 0
1 28 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 30 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 32 ASP QB 34 no 100.0 0.0 0.000 0.081 0.081 6 0 no 0.284 0 0
1 33 ILE QG 33 no 100.0 0.0 0.000 0.023 0.023 6 0 no 0.153 0 0
1 34 PHE QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 ASN QB 36 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 39 ASN QD 74 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 43 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 46 PHE QB 20 no 100.0 0.0 0.000 0.304 0.304 8 0 no 0.467 0 0
1 47 CYS QB 6 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 52 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 PHE QB 19 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.026 0 0
1 57 TYR QB 12 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 58 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 HIS QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 HIS QB 55 no 100.0 0.0 0.000 0.165 0.165 4 0 no 0.407 0 0
1 63 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 CYS QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 LEU QB 73 no 100.0 0.0 0.000 0.264 0.264 2 0 yes 0.514 0 1
1 67 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 GLY QA 11 no 100.0 0.0 0.000 0.170 0.170 10 0 no 0.370 0 0
1 73 GLN QE 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 GLN QG 31 no 100.0 0.0 0.000 0.103 0.103 6 0 no 0.294 0 0
1 74 PHE QB 10 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 75 HIS QB 50 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.092 0 0
1 77 HIS QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 LEU QB 49 no 100.0 0.0 0.000 0.104 0.104 4 0 no 0.322 0 0
1 80 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 81 ILE QG 71 no 100.0 0.0 0.000 0.069 0.069 2 0 no 0.262 0 0
1 83 PHE QB 18 no 100.0 0.0 0.000 0.189 0.189 8 0 no 0.435 0 0
1 84 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 87 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 88 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 ASN QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 ASN QD 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 TRP QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 22 4 no 0.000 0 0
1 96 GLY QA 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 100 CYS QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 106 ASN QB 40 no 100.0 0.0 0.000 0.032 0.032 4 0 no 0.180 0 0
1 106 ASN QD 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 SER QB 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 110 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 110 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 28 8 no 0.000 0 0
1 111 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 ASN QB 8 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 112 ASN QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 PHE QB 5 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 114 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 120 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 121 MET QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 121 MET QG 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 125 TYR QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 129 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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