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 |
|
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442454 |
2kct   |
16096 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kct
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 90
_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 0.068
_Stereo_assign_list.Total_e_high_states 84.093
_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 PRO QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLN QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 8 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 8 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.046 0 0
1 9 HIS QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 VAL QG 14 no 100.0 100.0 0.978 0.979 0.000 16 2 no 0.058 0 0
1 12 ARG QD 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 ARG QG 50 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.108 0 0
1 13 LEU QD 16 no 100.0 100.0 2.165 2.165 0.000 15 4 no 0.027 0 0
1 15 GLY QA 58 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 17 VAL QG 3 no 100.0 100.0 2.169 2.169 0.000 29 7 no 0.000 0 0
1 21 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 22 LEU QD 6 no 100.0 100.0 8.592 8.592 0.001 26 3 no 0.066 0 0
1 24 MET QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 MET QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 LEU QB 21 no 100.0 98.1 0.622 0.634 0.012 11 4 no 0.491 0 0
1 25 LEU QD 8 no 100.0 100.0 8.748 8.751 0.003 25 8 no 0.179 0 0
1 26 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 PRO QB 54 no 80.0 100.0 0.466 0.466 0.000 6 1 no 0.008 0 0
1 29 PRO QD 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 31 VAL QG 2 no 100.0 100.0 7.877 7.878 0.000 31 4 no 0.064 0 0
1 32 ARG QB 57 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.065 0 0
1 32 ARG QD 56 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.100 0 0
1 33 PHE QB 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 34 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.051 0 0
1 34 ARG QD 48 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.201 0 0
1 34 ARG QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 35 LEU QB 15 no 100.0 99.7 0.220 0.221 0.001 16 8 no 0.079 0 0
1 35 LEU QD 9 no 100.0 100.0 3.973 3.973 0.000 24 8 no 0.028 0 0
1 36 GLU QB 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.035 0 0
1 36 GLU QG 20 no 100.0 98.2 0.166 0.169 0.003 11 0 no 0.192 0 0
1 37 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LYS QB 47 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.115 0 0
1 39 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ASN QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 VAL QG 13 no 100.0 100.0 1.913 1.913 0.000 17 9 no 0.079 0 0
1 46 TRP QB 18 no 100.0 99.2 0.130 0.131 0.001 12 0 no 0.089 0 0
1 47 VAL QG 4 no 100.0 100.0 5.878 5.878 0.000 27 6 no 0.001 0 0
1 48 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 48 LEU QD 10 no 100.0 99.9 9.103 9.108 0.005 22 10 no 0.172 0 0
1 49 TYR QB 79 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 50 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 LYS QE 90 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.059 0 0
1 50 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.062 0 0
1 51 GLY QA 53 no 95.0 100.0 0.096 0.096 0.000 6 1 no 0.000 0 0
1 53 VAL QG 7 no 100.0 100.0 13.507 13.507 0.000 26 5 no 0.010 0 0
1 54 PRO QB 36 no 80.0 100.0 0.176 0.176 0.000 7 0 no 0.009 0 0
1 54 PRO QD 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.098 0 0
1 54 PRO QG 78 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 55 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 PHE QB 22 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 58 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 58 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.068 0 0
1 59 PRO QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 59 PRO QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 VAL QG 12 no 75.0 96.9 0.050 0.052 0.002 17 2 no 0.105 0 0
1 62 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.061 0 0
1 62 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.073 0 0
1 63 VAL QG 5 no 100.0 99.9 5.111 5.114 0.003 26 3 no 0.140 0 0
1 64 ILE QG 19 no 100.0 99.9 0.213 0.214 0.000 11 0 no 0.048 0 0
1 65 ILE QG 25 no 100.0 100.0 0.445 0.445 0.000 9 1 no 0.000 0 0
1 66 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 GLY QA 41 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.093 0 0
1 68 GLY QA 29 no 100.0 99.6 0.622 0.625 0.002 8 2 no 0.212 0 0
1 69 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.053 0 0
1 69 LEU QD 11 no 100.0 99.9 7.018 7.023 0.005 19 6 no 0.158 0 0
1 71 PRO QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 PRO QD 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 GLU QB 40 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.082 0 0
1 74 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 PHE QB 17 no 70.0 100.0 0.049 0.049 0.000 15 8 no 0.000 0 0
1 77 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ARG QG 26 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.178 0 0
1 81 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 81 LEU QD 1 no 100.0 99.6 3.737 3.751 0.015 40 10 no 0.222 0 0
1 82 MET QB 39 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.071 0 0
1 82 MET QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 84 LYS QB 30 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.004 0 0
1 84 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 CYS QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 PRO QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 PRO QD 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 87 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 87 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 88 GLU QG 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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