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 |
|
|
576538 |
2mfl   |
19554 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mfl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 53
_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 10
_Stereo_assign_list.Total_e_low_states 0.023
_Stereo_assign_list.Total_e_high_states 5.637
_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 94 ARG QD 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 TRP QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 LYS QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 103 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 TYR QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 114 VAL QG 44 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.083 0 0
1 115 ILE QG 9 no 90.0 100.0 0.479 0.479 0.000 5 0 no 0.000 0 0
1 116 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 GLY QA 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 LYS QB 8 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 118 LYS QG 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 119 VAL QG 1 no 100.0 100.0 2.827 2.827 0.000 17 0 no 0.023 0 0
1 120 LYS QB 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 123 PHE QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.001 0 0
1 126 GLU QG 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 LEU QB 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 ASN QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 130 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 139 VAL QG 5 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.100 0 0
1 140 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 145 ARG QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 145 ARG QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 148 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 150 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 151 GLU QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 151 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 153 LYS QD 6 no 100.0 100.0 1.102 1.102 0.000 7 0 no 0.042 0 0
1 153 LYS QG 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 154 GLU QG 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 156 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 159 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 167 ASN QD 28 no 100.0 100.0 1.206 1.206 0.000 2 0 no 0.023 0 0
1 168 ASN QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 170 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 171 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.015 0 0
1 176 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 177 ILE QG 11 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.223 0 0
1 178 GLU QB 10 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 178 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 179 SER QB 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 180 GLU QB 22 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.262 0 0
1 180 GLU QG 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 181 ASN QB 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 182 SER QB 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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