NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
377756 |
1gh5   |
4833 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1gh5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 88
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 3.4
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 3.067
_Stereo_assign_list.Total_e_high_states 43.863
_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 2 ILE QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 CYS QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 ASN QD 58 no 100.0 100.0 0.122 0.122 0.000 3 0 no 0.000 0 0
1 11 SER QB 12 no 100.0 0.0 0.000 0.122 0.122 12 4 no 0.349 0 0
1 12 TYR QB 57 no 100.0 100.0 0.336 0.336 0.000 3 0 no 0.000 0 0
1 13 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 LEU QD 6 no 100.0 100.0 5.462 5.462 0.000 16 5 no 0.000 0 0
1 14 GLU QB 35 no 100.0 100.0 0.308 0.308 0.000 5 0 no 0.000 0 0
1 15 ILE QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ASN QB 13 no 100.0 100.0 0.153 0.153 0.000 11 4 no 0.000 0 0
1 17 ASN QD 31 no 100.0 100.0 0.002 0.002 0.000 6 0 no 0.000 0 0
1 18 ASN QD 87 no 100.0 100.0 1.888 1.888 0.000 2 2 no 0.000 0 0
1 19 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLY QA 80 no 100.0 100.0 0.203 0.203 0.000 2 0 no 0.000 0 0
1 21 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ASP QB 25 no 100.0 99.7 2.492 2.500 0.008 7 2 no 0.091 0 0
1 24 LEU QB 19 no 100.0 73.0 0.334 0.458 0.124 9 0 no 0.352 0 0
1 24 LEU QD 56 no 100.0 100.0 0.005 0.005 0.000 3 0 no 0.000 0 0
1 25 CYS QB 22 no 100.0 100.0 0.369 0.369 0.000 8 0 no 0.000 0 0
1 26 PHE QB 78 no 100.0 100.0 0.341 0.341 0.000 2 0 no 0.000 0 0
1 28 ASN QB 34 no 100.0 66.2 2.103 3.179 1.076 5 0 yes 1.030 1 1
1 30 GLY QA 30 no 100.0 100.0 0.504 0.504 0.000 6 0 no 0.000 0 0
1 32 MET QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 PRO QD 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 VAL QG 2 no 100.0 100.0 1.836 1.836 0.000 26 4 no 0.000 0 0
1 36 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 37 TYR QB 76 no 100.0 100.0 0.609 0.609 0.000 2 0 no 0.000 0 0
1 38 GLY QA 55 no 100.0 100.0 0.120 0.120 0.000 3 0 no 0.000 0 0
1 39 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 24 8 no 0.000 0 0
1 40 ASN QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ASN QD 10 no 100.0 48.8 0.331 0.677 0.346 12 2 yes 0.569 0 1
1 41 TRP QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 26 12 no 0.000 0 0
1 43 GLU QB 73 no 100.0 100.0 0.078 0.078 0.000 2 0 no 0.000 0 0
1 43 GLU QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 SER QB 8 no 100.0 92.6 0.489 0.528 0.039 14 8 no 0.198 0 0
1 46 ASN QB 18 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 46 ASN QD 86 no 100.0 100.0 0.291 0.291 0.000 2 2 no 0.000 0 0
1 47 ASN QB 23 no 100.0 92.4 1.193 1.291 0.098 8 3 no 0.292 0 0
1 47 ASN QD 16 no 100.0 94.8 1.660 1.751 0.091 10 3 no 0.292 0 0
1 48 VAL QG 1 no 100.0 100.0 0.965 0.965 0.000 27 9 no 0.000 0 0
1 49 VAL QG 26 no 100.0 100.0 3.117 3.117 0.000 7 6 no 0.000 0 0
1 51 LEU QB 54 no 100.0 100.0 0.090 0.090 0.000 3 0 no 0.000 0 0
1 51 LEU QD 5 no 100.0 100.0 6.468 6.468 0.000 24 9 no 0.000 0 0
1 52 GLN QB 36 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 52 GLN QE 21 no 100.0 39.6 0.048 0.122 0.074 9 6 no 0.271 0 0
1 52 GLN QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 PHE QB 14 no 100.0 100.0 1.596 1.596 0.000 10 0 no 0.003 0 0
1 54 GLN QB 15 no 100.0 0.0 0.000 0.735 0.735 10 2 yes 0.858 0 1
1 54 GLN QE 11 no 100.0 100.0 2.806 2.807 0.001 12 4 no 0.034 0 0
1 54 GLN QG 17 no 100.0 0.0 0.000 0.164 0.164 10 4 no 0.405 0 0
1 55 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ASN QB 53 no 100.0 100.0 0.097 0.097 0.000 3 0 no 0.000 0 0
1 57 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 LEU QD 37 no 100.0 100.0 1.515 1.515 0.000 5 2 no 0.000 0 0
1 58 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 PRO QD 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 ARG QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LEU QB 48 no 100.0 0.0 0.000 0.074 0.074 4 2 no 0.271 0 0
1 62 LEU QD 9 no 100.0 100.0 1.987 1.987 0.000 13 11 no 0.000 0 0
1 63 GLU QB 68 no 100.0 0.0 0.000 0.051 0.051 2 0 no 0.212 0 0
1 63 GLU QG 67 no 100.0 0.0 0.000 0.024 0.024 2 0 no 0.156 0 0
1 65 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 67 LEU QB 51 no 100.0 0.0 0.000 0.039 0.039 4 4 no 0.198 0 0
1 67 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 15 6 no 0.000 0 0
1 68 GLN QB 65 no 100.0 100.0 0.111 0.111 0.000 2 0 no 0.000 0 0
1 68 GLN QE 33 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 69 LYS QB 24 no 100.0 100.0 0.063 0.063 0.000 7 0 no 0.000 0 0
1 69 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 71 GLY QA 88 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 72 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 PRO QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 PRO QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 GLY QA 61 no 100.0 100.0 0.510 0.510 0.000 2 0 no 0.002 0 0
1 77 HIS QB 46 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 78 ILE QG 85 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 79 HIS QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 GLU QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 82 LEU QB 52 no 100.0 100.0 0.110 0.110 0.000 3 0 no 0.000 0 0
1 82 LEU QD 20 no 100.0 100.0 0.013 0.013 0.000 9 2 no 0.000 0 0
1 84 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 85 ARG QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 ARG QD 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 ARG QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 TYR QB 32 no 100.0 100.0 0.070 0.070 0.000 6 3 no 0.000 0 0
stop_
save_
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