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 |
|
|
604839 |
2mx2   |
25382 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mx2
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 0.014
_Stereo_assign_list.Total_e_high_states 0.014
_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 1 LYS QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 2 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 LYS QE 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.024 0 0
1 4 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 6 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 ARG QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 6 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 10 ASN QB 37 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.086 0 0
1 10 ASN QD 27 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.001 0 0
1 11 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 GLY QA 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ARG QD 36 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.047 0 0
1 13 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.082 0 0
1 14 GLN QB 47 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 14 GLN QE 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 SER QB 23 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.024 0 0
1 17 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 22 0 no 0.000 0 0
1 19 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 LEU QD 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 SER QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 PHE QB 74 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 26 PHE QB 64 no 5.0 37.1 0.000 0.000 0.000 6 0 no 0.020 0 0
1 27 GLU QB 18 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.004 0 0
1 27 GLU QG 17 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.054 0 0
1 28 LEU QB 15 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.005 0 0
1 28 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0
1 29 GLN QB 43 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.007 0 0
1 29 GLN QE 12 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.007 0 0
1 29 GLN QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 31 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 32 ILE QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 ARG QG 26 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.025 0 0
1 35 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.027 0 0
1 35 GLU QG 22 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.012 0 0
1 36 PHE QB 14 no 95.0 0.0 0.000 0.000 0.000 16 4 no 0.013 0 0
1 37 ASN QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 ASN QD 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 ILE QG 73 no 100.0 100.0 0.000 0.000 0.000 6 4 no 0.013 0 0
1 39 PRO QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 PRO QD 21 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.043 0 0
1 39 PRO QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 PRO QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 PRO QD 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 40 PRO QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.050 0 0
1 41 TYR QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 LEU QB 4 no 100.0 0.0 0.000 0.000 0.000 24 8 no 0.000 0 0
1 42 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 26 4 no 0.000 0 0
1 43 GLN QB 52 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.018 0 0
1 43 GLN QE 8 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.000 0 0
1 43 GLN QG 34 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 44 CYS QB 11 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.008 0 0
1 45 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 46 ARG QB 42 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.016 0 0
1 46 ARG QD 51 no 95.0 0.0 0.000 0.001 0.001 8 4 no 0.048 0 0
1 46 ARG QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 47 TYR QB 20 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 48 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 50 PRO QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PRO QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 PRO QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 51 PRO QD 32 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.084 0 0
1 52 LYS QB 31 no 0.0 0.0 0.000 0.000 0.000 10 0 no 0.017 0 0
1 53 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 GLU QG 80 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 54 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.035 0 0
1 54 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 24 12 no 0.000 0 0
1 55 MET QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 MET QG 72 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.023 0 0
1 56 PRO QB 71 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.037 0 0
1 56 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.041 0 0
1 57 PRO QB 56 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.055 0 0
1 57 PRO QD 10 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.037 0 0
1 57 PRO QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 GLN QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 MET QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 62 GLU QG 29 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.028 0 0
1 63 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.028 0 0
1 64 GLU QG 53 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.093 0 0
1 65 PRO QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 PRO QD 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 28 8 no 0.000 0 0
1 67 PRO QB 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 67 PRO QD 7 no 100.0 0.0 0.000 0.000 0.000 22 12 no 0.000 0 0
1 67 PRO QG 40 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.011 0 0
1 68 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 68 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 38 24 no 0.000 0 0
1 69 GLN QB 38 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.018 0 0
1 69 GLN QE 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 GLN QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 HIS QB 28 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.010 0 0
1 71 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 ASP QB 13 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.017 0 0
1 73 ARG QB 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 73 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 76 ILE QG 16 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.008 0 0
1 77 GLU QG 25 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.021 0 0
1 78 ILE QG 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.074 0 0
1 79 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 80 LYS QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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