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 |
|
|
547528 |
2lvc   |
18563 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lvc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 86
_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 0.110
_Stereo_assign_list.Total_e_high_states 110.661
_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 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 VAL QG 13 no 100.0 100.0 3.904 3.905 0.001 22 2 no 0.127 0 0
1 7 ILE QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 VAL QG 9 no 100.0 99.9 4.632 4.638 0.005 25 6 no 0.138 0 0
1 9 ASP QB 19 no 100.0 99.9 0.723 0.724 0.000 15 6 no 0.064 0 0
1 10 PRO QB 59 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 10 PRO QD 21 no 20.0 100.0 0.041 0.041 0.000 11 0 no 0.000 0 0
1 10 PRO QG 56 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 11 ARG QD 78 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.260 0 0
1 11 ARG QG 46 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.173 0 0
1 12 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 HIS QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 VAL QG 5 no 100.0 99.9 8.729 8.734 0.005 29 7 no 0.309 0 0
1 16 VAL QG 12 no 100.0 100.0 9.384 9.384 0.000 23 5 no 0.022 0 0
1 17 HIS QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 GLU QG 74 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.107 0 0
1 23 CYS QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 VAL QG 14 no 100.0 100.0 5.698 5.698 0.000 22 3 no 0.039 0 0
1 25 MET QG 28 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.046 0 0
1 26 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 26 LEU QD 2 no 100.0 100.0 1.616 1.616 0.001 31 17 no 0.070 0 0
1 29 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 29 GLU QG 85 no 100.0 0.0 0.000 0.006 0.006 2 2 no 0.170 0 0
1 30 VAL QG 3 no 100.0 99.8 5.068 5.076 0.008 30 4 no 0.170 0 0
1 31 ASP QB 84 no 100.0 0.0 0.000 0.005 0.005 2 2 no 0.138 0 0
1 32 ARG QB 42 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.151 0 0
1 36 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 PRO QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 VAL QG 11 no 100.0 99.9 5.154 5.159 0.005 23 4 no 0.165 0 0
1 38 ARG QB 40 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.103 0 0
1 38 ARG QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 TRP QB 20 no 100.0 99.8 0.478 0.479 0.001 15 9 no 0.091 0 0
1 40 TYR QB 23 no 100.0 100.0 1.667 1.668 0.001 9 2 no 0.098 0 0
1 41 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 41 LYS QE 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 41 LYS QG 72 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.166 0 0
1 44 GLN QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 GLN QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLU QG 36 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.164 0 0
1 46 VAL QG 10 no 100.0 100.0 3.669 3.669 0.000 25 8 no 0.000 0 0
1 47 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 GLU QG 24 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.104 0 0
1 49 SER QB 34 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.400 0 0
1 50 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 PHE QB 55 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 52 VAL QG 16 no 100.0 100.0 3.328 3.329 0.000 20 3 no 0.039 0 0
1 53 VAL QG 15 no 100.0 99.9 4.239 4.241 0.002 21 4 no 0.110 0 0
1 54 LEU QB 26 no 10.0 96.0 0.017 0.018 0.001 7 2 no 0.071 0 0
1 54 LEU QD 8 no 100.0 100.0 6.381 6.381 0.001 27 10 no 0.082 0 0
1 55 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.074 0 0
1 59 PRO QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 PRO QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 HIS QB 22 no 70.0 100.0 0.057 0.057 0.000 9 0 no 0.000 0 0
1 61 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 61 ARG QD 53 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 61 ARG QG 52 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 62 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ARG QD 51 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.068 0 0
1 62 ARG QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 63 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 63 LEU QD 1 no 100.0 100.0 9.951 9.953 0.002 33 12 no 0.091 0 0
1 64 VAL QG 17 no 100.0 100.0 6.111 6.111 0.000 16 4 no 0.071 0 0
1 65 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 65 LEU QD 4 no 100.0 99.8 9.425 9.442 0.017 30 12 no 0.249 0 0
1 66 PRO QB 29 no 75.0 91.2 0.056 0.061 0.005 5 2 no 0.179 0 0
1 66 PRO QD 18 no 100.0 0.0 0.000 0.001 0.001 16 8 no 0.109 0 0
1 66 PRO QG 49 no 100.0 0.0 0.000 0.009 0.009 4 2 no 0.249 0 0
1 69 GLN QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 PRO QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.031 0 0
1 76 PHE QB 82 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 77 GLN QB 27 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 78 CYS QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 VAL QG 7 no 100.0 100.0 10.607 10.612 0.005 27 0 no 0.147 0 0
1 81 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 83 GLU QB 31 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.124 0 0
1 83 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 TYR QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 87 PHE QB 57 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 89 VAL QG 6 no 100.0 100.0 9.617 9.618 0.001 29 8 no 0.107 0 0
1 91 ILE QG 47 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.107 0 0
stop_
save_
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