NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
370484 |
1bsh   |
cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1bsh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 69
_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 30
_Stereo_assign_list.Total_e_low_states 0.067
_Stereo_assign_list.Total_e_high_states 12.641
_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 5 HIS QB 7 no 96.7 100.0 1.446 1.446 0.000 8 0 no 0.073 0 0
1 6 LEU QD 3 no 100.0 94.5 0.719 0.761 0.042 13 1 no 0.254 0 0
1 7 ASP QB 11 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.014 0 0
1 8 VAL QG 39 no 80.0 100.0 0.009 0.009 0.000 3 0 no 0.000 0 0
1 10 SER QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 16 PHE QB 63 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.068 0 0
1 17 SER QB 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0
1 18 GLY QA 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 19 LEU QD 13 no 100.0 100.0 2.471 2.471 0.000 6 0 no 0.018 0 0
1 20 VAL QG 1 no 100.0 99.4 2.931 2.949 0.018 25 1 no 0.218 0 0
1 21 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.072 0 0
1 24 GLN QG 69 no 3.3 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 30 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LEU QB 38 no 100.0 100.0 1.196 1.196 0.000 3 0 no 0.000 0 0
1 33 GLY QA 5 no 73.3 98.5 0.116 0.118 0.002 9 0 no 0.198 0 0
1 34 ILE QG 31 no 53.3 98.7 0.017 0.017 0.000 4 1 no 0.048 0 0
1 35 TYR QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 HIS QB 18 no 76.7 99.8 0.100 0.100 0.000 5 1 no 0.048 0 0
1 41 LEU QD 68 no 93.3 100.0 0.089 0.089 0.000 1 0 no 0.000 0 0
1 48 GLY QA 17 no 46.7 99.7 0.008 0.009 0.000 5 0 no 0.025 0 0
1 49 MET QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 MET QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ILE QG 27 no 13.3 99.8 0.003 0.003 0.000 4 0 no 0.013 0 0
1 53 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 HIS QB 26 no 3.3 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 HIS QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 GLU QG 37 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.029 0 0
1 64 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 64 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLY QA 24 no 3.3 100.0 0.096 0.096 0.000 4 0 no 0.022 0 0
1 71 VAL QG 23 no 96.7 100.0 0.694 0.694 0.000 4 0 no 0.000 0 0
1 74 GLY QA 66 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.059 0 0
1 75 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 VAL QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 ASP QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 GLN QG 48 no 10.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 88 ASP QB 10 no 10.0 98.6 0.027 0.027 0.000 7 0 no 0.086 0 0
1 89 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.069 0 0
1 93 ARG QD 47 no 16.7 100.0 0.026 0.026 0.000 2 0 no 0.000 0 0
1 95 MET QB 20 no 100.0 99.9 1.063 1.064 0.001 4 0 no 0.059 0 0
1 95 MET QG 9 no 100.0 7.0 0.000 0.000 0.000 8 4 no 0.060 0 0
1 100 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 102 GLU QB 44 no 100.0 99.9 0.124 0.124 0.000 2 0 no 0.028 0 0
1 106 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 GLY QA 36 no 10.0 100.0 0.007 0.007 0.000 3 0 no 0.000 0 0
1 111 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 112 VAL QG 6 no 46.7 100.0 0.003 0.003 0.000 9 2 no 0.000 0 0
1 114 TYR QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 GLN QB 65 no 86.7 100.0 0.206 0.206 0.000 1 0 no 0.000 0 0
1 116 GLN QG 35 no 20.0 99.9 0.006 0.006 0.000 3 0 no 0.012 0 0
1 118 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 GLU QG 16 no 60.0 100.0 0.143 0.143 0.000 5 0 no 0.013 0 0
1 121 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 LEU QD 15 no 50.0 100.0 0.368 0.368 0.000 5 0 no 0.000 0 0
1 128 LEU QB 64 no 3.3 100.0 0.037 0.037 0.000 1 0 no 0.000 0 0
1 128 LEU QD 8 no 33.3 99.8 0.236 0.236 0.000 8 4 no 0.090 0 0
1 130 VAL QG 2 no 96.7 99.9 0.315 0.316 0.000 13 0 no 0.056 0 0
1 132 GLU QG 34 no 63.3 100.0 0.116 0.116 0.000 3 0 no 0.000 0 0
1 133 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 133 LEU QD 4 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.098 0 0
1 138 MET QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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