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 |
|
|
457868 |
2khe   |
11042 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2khe
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 105
_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 0.009
_Stereo_assign_list.Total_e_high_states 193.906
_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 3 TYR QB 31 no 100.0 100.0 1.701 1.701 0.000 10 2 no 0.000 0 0
1 5 ILE QG 34 no 100.0 100.0 2.078 2.078 0.000 9 1 no 0.002 0 0
1 6 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 6 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 PHE QB 12 no 100.0 100.0 2.108 2.108 0.000 16 4 no 0.011 0 0
1 8 ASP QB 27 no 0.0 0.0 0.000 0.001 0.001 10 0 no 0.085 0 0
1 9 PRO QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 PRO QD 45 no 100.0 100.0 0.668 0.668 0.000 7 0 no 0.000 0 0
1 9 PRO QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 ARG QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.003 0 0
1 13 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 14 GLU QB 22 no 100.0 100.0 0.828 0.828 0.000 13 2 no 0.026 0 0
1 14 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 15 LEU QD 36 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.101 0 0
1 16 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LEU QB 24 no 100.0 100.0 0.537 0.537 0.000 12 6 no 0.000 0 0
1 18 LEU QD 8 no 100.0 100.0 9.955 9.955 0.000 22 6 no 0.003 0 0
1 19 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.003 0 0
1 20 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 20 ARG QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 VAL QG 5 no 100.0 100.0 14.356 14.356 0.000 24 8 no 0.003 0 0
1 24 ARG QB 69 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 24 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 ARG QB 38 no 100.0 100.0 0.669 0.669 0.000 8 1 no 0.006 0 0
1 25 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.013 0 0
1 26 ILE QG 23 no 100.0 100.0 2.094 2.094 0.000 12 4 no 0.000 0 0
1 27 LEU QB 32 no 100.0 100.0 1.420 1.420 0.000 10 3 no 0.000 0 0
1 27 LEU QD 17 no 100.0 100.0 10.001 10.001 0.000 14 3 no 0.008 0 0
1 28 ARG QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ARG QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 PHE QB 9 no 100.0 100.0 1.420 1.420 0.000 18 6 no 0.053 0 0
1 30 LEU QB 20 no 100.0 100.0 1.316 1.316 0.000 14 5 no 0.005 0 0
1 30 LEU QD 7 no 100.0 100.0 9.962 9.962 0.000 23 6 no 0.017 0 0
1 31 ARG QB 52 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.094 0 0
1 31 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 GLU QB 29 no 100.0 100.0 0.600 0.600 0.000 10 2 no 0.000 0 0
1 32 GLU QG 99 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.071 0 0
1 33 ARG QG 28 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 34 VAL QG 3 no 100.0 100.0 20.466 20.466 0.000 26 6 no 0.012 0 0
1 37 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 37 LEU QD 10 no 100.0 100.0 7.915 7.915 0.000 17 3 no 0.027 0 0
1 38 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ASP QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 40 PRO QB 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.004 0 0
1 40 PRO QD 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 PRO QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ARG QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ARG QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ARG QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 43 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.005 0 0
1 44 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 PRO QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 PRO QD 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 47 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 49 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.001 0 0
1 50 PRO QD 79 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.001 0 0
1 52 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 ARG QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ARG QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 55 PHE QB 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 56 TRP QB 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 57 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 LYS QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 57 LYS QE 56 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 57 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.091 0 0
1 58 TYR QB 13 no 100.0 100.0 2.658 2.658 0.000 16 7 no 0.002 0 0
1 59 ARG QG 86 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.140 0 0
1 60 VAL QG 1 no 100.0 100.0 22.003 22.003 0.000 36 17 no 0.005 0 0
1 61 GLY QA 105 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.005 0 0
1 63 TYR QB 19 no 100.0 100.0 1.644 1.644 0.000 14 5 no 0.002 0 0
1 64 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 ARG QD 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ARG QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 LEU QB 14 no 100.0 100.0 2.812 2.812 0.000 16 9 no 0.002 0 0
1 65 LEU QD 4 no 100.0 100.0 21.066 21.066 0.000 26 12 no 0.002 0 0
1 66 ILE QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 CYS QB 18 no 100.0 100.0 0.463 0.463 0.000 14 4 no 0.000 0 0
1 68 HIS QB 16 no 100.0 100.0 2.700 2.700 0.000 15 7 no 0.005 0 0
1 69 ILE QG 15 no 100.0 100.0 0.814 0.814 0.000 15 5 no 0.003 0 0
1 70 GLN QB 47 no 100.0 100.0 0.813 0.813 0.000 6 0 no 0.000 0 0
1 70 GLN QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 73 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 VAL QG 2 no 100.0 100.0 23.543 23.543 0.000 27 7 no 0.004 0 0
1 77 LEU QB 25 no 100.0 100.0 4.572 4.572 0.000 12 7 no 0.005 0 0
1 77 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.001 0 0
1 78 VAL QG 6 no 100.0 100.0 22.717 22.717 0.000 23 2 no 0.027 0 0
1 79 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 79 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 80 ARG QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ARG QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 81 VAL QG 11 no 0.0 0.0 0.000 0.000 0.000 16 2 no 0.018 0 0
1 87 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 88 TYR QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 89 ARG QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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