NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
470714 |
1ao8   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ao8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 72
_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 21
_Stereo_assign_list.Total_e_low_states 0.001
_Stereo_assign_list.Total_e_high_states 120.431
_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 3 PHE QB 71 no 95.2 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 4 LEU QD 4 no 100.0 100.0 7.705 7.705 0.000 32 7 no 0.022 0 0
1 8 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 9 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 12 LEU QD 9 no 100.0 100.0 2.647 2.647 0.000 26 2 no 0.007 0 0
1 19 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 19 LEU QD 20 no 81.0 100.0 0.315 0.315 0.000 10 2 no 0.000 0 0
1 21 TRP QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 23 LEU QD 8 no 100.0 100.0 5.479 5.479 0.000 28 9 no 0.007 0 0
1 26 ASP QB 27 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 27 LEU QB 22 no 100.0 100.0 0.332 0.332 0.000 8 4 no 0.000 0 0
1 27 LEU QD 19 no 100.0 100.0 3.219 3.219 0.000 14 4 no 0.000 0 0
1 28 HIS QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ARG QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 VAL QG 17 no 100.0 100.0 1.385 1.385 0.000 17 1 no 0.003 0 0
1 41 VAL QG 5 no 100.0 100.0 5.893 5.893 0.000 31 2 no 0.001 0 0
1 44 ARG QB 64 no 61.9 99.7 0.146 0.147 0.000 2 0 no 0.094 0 0
1 51 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LEU QD 7 no 100.0 100.0 17.945 17.945 0.000 29 2 no 0.010 0 0
1 55 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 56 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ARG QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 60 VAL QG 16 no 100.0 100.0 2.718 2.718 0.000 18 0 no 0.018 0 0
1 61 VAL QG 2 no 100.0 100.0 9.735 9.735 0.000 36 5 no 0.000 0 0
1 62 LEU QB 60 no 42.9 100.0 0.005 0.005 0.000 2 0 no 0.000 0 0
1 62 LEU QD 11 no 100.0 100.0 5.407 5.407 0.000 24 3 no 0.011 0 0
1 69 GLN QB 59 no 100.0 100.0 0.499 0.499 0.000 2 0 no 0.000 0 0
1 74 VAL QG 18 no 100.0 100.0 0.137 0.137 0.000 14 0 no 0.000 0 0
1 75 VAL QG 10 no 100.0 100.0 3.190 3.190 0.000 25 3 no 0.000 0 0
1 76 VAL QG 13 no 100.0 100.0 2.190 2.190 0.000 21 2 no 0.011 0 0
1 82 VAL QG 12 no 100.0 100.0 1.152 1.152 0.000 22 4 no 0.000 0 0
1 83 PHE QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 TYR QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 HIS QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 VAL QG 35 no 14.3 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 GLN QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 PHE QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 PHE QB 45 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.011 0 0
1 110 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.006 0 0
1 111 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 113 LEU QD 3 no 100.0 100.0 9.609 9.609 0.000 35 9 no 0.012 0 0
1 114 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 114 LEU QD 14 no 100.0 100.0 3.817 3.817 0.000 21 6 no 0.010 0 0
1 117 ARG QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 118 LEU QB 21 no 4.8 100.0 0.005 0.005 0.000 10 4 no 0.000 0 0
1 118 LEU QD 1 no 100.0 100.0 13.976 13.976 0.000 39 10 no 0.011 0 0
1 122 PHE QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 MET QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 LEU QB 26 no 100.0 100.0 0.465 0.465 0.000 6 2 no 0.000 0 0
1 131 LEU QD 6 no 100.0 100.0 9.468 9.468 0.000 30 6 no 0.004 0 0
1 132 ASN QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 PHE QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 138 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 141 SER QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 144 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 148 ASN QB 40 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 151 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 151 LEU QD 15 no 100.0 100.0 12.969 12.969 0.000 20 7 no 0.008 0 0
1 153 HIS QB 25 no 4.8 100.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 155 TYR QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 156 GLU QB 24 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.011 0 0
1 158 TRP QB 30 no 100.0 100.0 0.022 0.022 0.000 4 0 no 0.000 0 0
1 160 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
stop_
save_
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