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 |
|
|
595143 |
2n6y   |
25786 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n6y
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 74
_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 0.343
_Stereo_assign_list.Total_e_high_states 0.343
_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 6 HIS QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 TYR QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.069 0 0
1 12 GLN QB 16 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.084 0 0
1 13 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 13 LEU QD 3 no 0.0 0.0 0.000 0.005 0.005 26 12 no 0.138 0 0
1 14 ARG QB 26 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.135 0 0
1 15 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 GLU QG 60 no 0.0 0.0 0.000 0.012 0.012 4 0 no 0.180 0 0
1 16 ARG QD 59 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.106 0 0
1 16 ARG QG 45 no 0.0 0.0 0.000 0.023 0.023 6 0 no 0.238 0 0
1 17 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 17 LEU QD 7 no 100.0 0.0 0.000 0.004 0.004 22 8 no 0.138 0 0
1 19 GLN QG 31 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.058 0 0
1 20 GLU QB 44 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.078 0 0
1 20 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 21 LEU QD 18 no 85.0 0.0 0.000 0.006 0.006 12 8 no 0.109 0 0
1 22 ASN QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LEU QB 38 no 0.0 0.0 0.000 0.003 0.003 8 4 no 0.110 0 0
1 23 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.072 0 0
1 25 PRO QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 25 PRO QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLN QG 58 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 28 LEU QB 37 no 0.0 0.0 0.000 0.007 0.007 8 4 no 0.096 0 0
1 28 LEU QD 36 no 100.0 0.0 0.000 0.006 0.006 8 4 no 0.096 0 0
1 29 HIS QB 57 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.127 0 0
1 31 GLU QB 70 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.131 0 0
1 32 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.081 0 0
1 33 ASN QB 35 no 100.0 0.0 0.000 0.017 0.017 8 4 no 0.181 0 0
1 34 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.016 0 0
1 34 LEU QD 9 no 5.0 0.0 0.000 0.004 0.004 21 15 no 0.109 0 0
1 35 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0
1 36 GLN QB 25 no 100.0 0.0 0.000 0.017 0.017 10 4 no 0.181 0 0
1 39 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 39 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 24 12 no 0.060 0 0
1 40 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ILE QG 41 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.074 0 0
1 43 ARG QB 12 no 100.0 0.0 0.000 0.004 0.004 16 8 no 0.052 0 0
1 43 ARG QG 50 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.052 0 0
1 44 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 44 LEU QD 6 no 10.0 0.0 0.000 0.031 0.031 22 8 no 0.215 0 0
1 45 MET QB 56 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.209 0 0
1 46 ARG QB 20 no 100.0 0.0 0.000 0.017 0.017 10 0 no 0.179 0 0
1 47 TRP QB 40 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.086 0 0
1 48 LEU QB 15 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.005 0 0
1 48 LEU QD 11 no 0.0 0.0 0.000 0.016 0.016 16 8 no 0.160 0 0
1 50 TRP QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 PHE QB 24 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.078 0 0
1 53 LYS QB 30 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.094 0 0
1 53 LYS QD 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 54 ASN QB 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 56 TYR QB 49 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 57 ARG QB 33 no 100.0 0.0 0.000 0.010 0.010 8 4 no 0.251 0 0
1 57 ARG QG 32 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.115 0 0
1 58 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 58 LEU QD 1 no 100.0 0.0 0.000 0.001 0.001 30 20 no 0.101 0 0
1 60 LEU QB 23 no 100.0 0.0 0.000 0.005 0.005 10 4 no 0.140 0 0
1 60 LEU QD 10 no 100.0 0.0 0.000 0.020 0.020 16 8 no 0.181 0 0
1 61 ARG QB 19 no 0.0 0.0 0.000 0.019 0.019 10 0 no 0.326 0 0
1 62 GLU QB 47 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.179 0 0
1 63 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 63 LEU QD 2 no 90.0 0.0 0.000 0.032 0.032 26 12 no 0.169 0 0
1 67 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 69 LEU QD 4 no 95.0 0.0 0.000 0.015 0.015 24 8 no 0.167 0 0
1 72 TRP QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ASN QB 28 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.089 0 0
1 74 GLN QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LEU QB 17 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.101 0 0
1 75 LEU QD 8 no 95.0 0.0 0.000 0.025 0.025 22 12 no 0.162 0 0
1 76 MET QB 54 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.130 0 0
1 77 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.048 0 0
1 77 LEU QD 13 no 100.0 0.0 0.000 0.007 0.007 14 4 no 0.185 0 0
1 79 ARG QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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