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 |
|
|
570570 |
2mcd   |
19436 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mcd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 55
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 3.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 5.018
_Stereo_assign_list.Total_e_high_states 40.345
_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 26 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 31 TYR QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.072 0 0
1 37 GLN QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 40 GLN QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LEU QB 36 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.109 0 0
1 47 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 48 HIS QB 6 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.042 0 0
1 52 PRO QD 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LEU QB 10 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 53 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.012 0 0
1 56 LEU QB 9 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.059 0 0
1 57 PRO QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 PRO QD 11 no 90.0 0.0 0.000 2.460 2.460 10 6 yes 1.023 1 4
1 57 PRO QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 62 ASP QB 5 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 65 VAL QG 4 no 95.0 0.0 0.000 0.018 0.018 12 0 no 0.149 0 0
1 66 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 66 LEU QD 2 no 60.0 53.6 2.845 5.311 2.466 20 6 yes 1.964 37 68
1 67 ILE QG 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 PHE QB 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.051 0 0
1 68 PHE QD 55 no 100.0 100.0 0.519 0.519 0.000 1 0 no 0.000 0 0
1 68 PHE QE 45 no 100.0 100.0 6.315 6.315 0.000 2 0 no 0.000 0 0
1 69 ASN QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.046 0 0
1 70 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 71 TRP QB 8 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.058 0 0
1 72 GLU QB 14 no 0.0 0.0 0.000 0.005 0.005 8 0 no 0.088 0 0
1 72 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 ARG QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 GLU QG 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 PRO QD 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 81 LEU QB 13 no 100.0 0.0 0.000 0.013 0.013 8 0 no 0.143 0 0
1 81 LEU QD 32 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.204 0 0
1 83 LEU QB 7 no 100.0 100.0 0.212 0.212 0.000 10 2 no 0.000 0 0
1 83 LEU QD 1 no 100.0 99.8 25.436 25.476 0.040 23 6 no 0.192 0 0
1 84 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 MET QG 27 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.037 0 0
1 87 ASP QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0
1 88 LYS QB 31 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.043 0 0
1 91 PHE QB 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 92 ARG QB 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 93 ARG QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 ARG QD 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 95 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 HIS QB 17 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.012 0 0
1 97 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 LEU QD 12 no 0.0 0.0 0.000 0.003 0.003 8 0 no 0.080 0 0
stop_
save_
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