NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
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419344 |
2ean   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ean
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 113
_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 0.001
_Stereo_assign_list.Total_e_high_states 174.219
_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 GLY QA 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLY QA 46 no 100.0 100.0 3.595 3.595 0.000 12 3 no 0.000 0 0
1 8 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 32 12 no 0.008 0 0
1 9 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 10 LYS QB 58 no 100.0 100.0 0.477 0.477 0.000 9 3 no 0.000 0 0
1 10 LYS QD 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 LYS QE 113 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 10 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 11 TRP QB 34 no 100.0 100.0 11.057 11.057 0.000 18 7 no 0.002 0 0
1 12 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 PRO QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 PRO QD 77 no 100.0 100.0 0.763 0.763 0.000 6 0 no 0.000 0 0
1 13 PRO QG 76 no 100.0 100.0 0.678 0.678 0.000 6 0 no 0.008 0 0
1 15 GLN QB 18 no 100.0 100.0 0.701 0.701 0.000 22 5 no 0.004 0 0
1 15 GLN QE 112 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 15 GLN QG 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 16 VAL QG 1 no 100.0 100.0 55.056 55.056 0.000 53 15 no 0.001 0 0
1 17 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 26 10 no 0.000 0 0
1 18 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 TRP QB 22 no 100.0 100.0 2.708 2.708 0.000 21 5 no 0.000 0 0
1 20 MET QB 21 no 100.0 100.0 2.473 2.473 0.000 21 4 no 0.002 0 0
1 20 MET QG 43 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.002 0 0
1 21 LYS QB 42 no 100.0 100.0 0.822 0.822 0.000 14 4 no 0.004 0 0
1 21 LYS QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LYS QE 57 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 21 LYS QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 LEU QB 12 no 100.0 100.0 1.767 1.767 0.001 24 12 no 0.026 0 0
1 23 LEU QD 2 no 100.0 100.0 17.756 17.756 0.000 40 9 no 0.001 0 0
1 24 ASP QB 17 no 100.0 100.0 0.974 0.974 0.000 23 10 no 0.000 0 0
1 25 ASP QB 74 no 100.0 100.0 1.177 1.177 0.000 6 0 no 0.000 0 0
1 26 CYS QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LEU QB 23 no 100.0 100.0 3.288 3.288 0.000 21 9 no 0.000 0 0
1 27 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 20 10 no 0.000 0 0
1 28 GLN QB 55 no 100.0 100.0 1.182 1.182 0.000 10 2 no 0.000 0 0
1 28 GLN QE 7 no 100.0 100.0 2.917 2.917 0.000 27 11 no 0.003 0 0
1 28 GLN QG 50 no 100.0 100.0 3.056 3.056 0.000 11 3 no 0.000 0 0
1 29 GLN QB 73 no 100.0 100.0 0.553 0.553 0.000 6 0 no 0.000 0 0
1 29 GLN QE 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLN QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 TYR QB 10 no 100.0 100.0 1.478 1.478 0.000 24 5 no 0.003 0 0
1 31 ILE QG 31 no 100.0 100.0 2.179 2.179 0.000 18 3 no 0.000 0 0
1 32 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.003 0 0
1 32 LYS QD 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 LYS QE 102 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 33 ASN QB 16 no 100.0 100.0 0.820 0.820 0.000 23 8 no 0.002 0 0
1 33 ASN QD 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.005 0 0
1 34 PHE QB 6 no 100.0 100.0 4.923 4.923 0.000 27 7 no 0.001 0 0
1 35 GLU QB 56 no 100.0 100.0 5.775 5.775 0.000 10 4 no 0.000 0 0
1 35 GLU QG 40 no 100.0 100.0 0.478 0.478 0.000 16 5 no 0.001 0 0
1 36 ARG QB 54 no 100.0 100.0 0.458 0.458 0.000 10 2 no 0.001 0 0
1 36 ARG QD 101 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 36 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 GLU QB 41 no 100.0 100.0 0.317 0.317 0.000 15 2 no 0.000 0 0
1 37 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 38 LYS QB 82 no 100.0 100.0 1.513 1.513 0.000 5 2 no 0.000 0 0
1 38 LYS QE 100 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 39 ILE QG 33 no 100.0 100.0 1.780 1.780 0.000 18 7 no 0.000 0 0
1 40 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 GLY QA 4 no 100.0 100.0 4.470 4.470 0.000 30 12 no 0.000 0 0
1 42 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 GLN QB 38 no 100.0 100.0 3.442 3.442 0.000 17 2 no 0.000 0 0
1 43 GLN QE 99 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 43 GLN QG 45 no 100.0 100.0 1.414 1.414 0.000 12 0 no 0.000 0 0
1 44 LEU QB 36 no 100.0 100.0 1.200 1.200 0.000 18 9 no 0.000 0 0
1 44 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
1 45 LEU QB 25 no 100.0 100.0 3.362 3.362 0.000 20 6 no 0.000 0 0
1 45 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.003 0 0
1 46 ARG QB 60 no 100.0 100.0 0.750 0.750 0.000 8 1 no 0.000 0 0
1 46 ARG QD 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 ARG QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 ILE QG 27 no 100.0 100.0 2.633 2.633 0.000 19 2 no 0.004 0 0
1 49 HIS QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 GLN QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 GLN QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 52 LEU QB 11 no 100.0 100.0 0.452 0.452 0.000 24 11 no 0.000 0 0
1 52 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 24 14 no 0.000 0 0
1 53 GLU QB 68 no 100.0 100.0 2.410 2.410 0.000 7 0 no 0.000 0 0
1 53 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 54 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 LEU QB 15 no 100.0 100.0 2.770 2.770 0.000 23 7 no 0.001 0 0
1 55 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 26 10 no 0.002 0 0
1 56 GLY QA 80 no 100.0 100.0 1.334 1.334 0.000 6 4 no 0.005 0 0
1 57 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 28 14 no 0.003 0 0
1 58 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.001 0 0
1 59 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.005 0 0
1 59 ARG QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ARG QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 HIS QB 30 no 100.0 100.0 1.885 1.885 0.000 18 3 no 0.000 0 0
1 63 GLN QB 37 no 100.0 100.0 2.253 2.253 0.000 17 0 no 0.000 0 0
1 63 GLN QE 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 63 GLN QG 20 no 100.0 100.0 1.379 1.379 0.000 22 9 no 0.000 0 0
1 64 GLU QB 81 no 100.0 100.0 2.539 2.539 0.000 5 0 no 0.001 0 0
1 64 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 65 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 65 LEU QD 24 no 100.0 100.0 5.361 5.361 0.000 20 5 no 0.000 0 0
1 66 ILE QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LEU QB 28 no 100.0 100.0 0.806 0.806 0.000 19 4 no 0.001 0 0
1 67 LEU QD 39 no 0.0 0.0 0.000 0.000 0.000 16 4 no 0.003 0 0
1 68 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.003 0 0
1 71 ASP QB 49 no 100.0 100.0 0.870 0.870 0.000 11 0 no 0.002 0 0
1 72 LEU QB 47 no 100.0 100.0 1.846 1.846 0.000 12 4 no 0.000 0 0
1 72 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 73 LEU QB 14 no 100.0 100.0 2.318 2.318 0.000 23 6 no 0.005 0 0
1 73 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.005 0 0
1 74 CYS QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 76 LEU QD 62 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 77 ASN QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 SER QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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