NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
377092 |
1g11   |
4560 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1g11
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 36
_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 0.043
_Stereo_assign_list.Total_e_high_states 6.231
_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 9 HIS QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ASN QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 ASN QB 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 13 VAL QG 1 no 100.0 61.9 0.004 0.007 0.003 29 1 no 0.182 0 0
1 22 LEU QB 14 no 100.0 92.2 0.123 0.133 0.010 8 4 no 0.211 0 0
1 22 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 VAL QG 2 no 75.0 100.0 0.002 0.002 0.000 23 6 no 0.000 0 0
1 26 VAL QG 4 no 100.0 88.2 0.207 0.234 0.028 19 2 no 0.234 0 0
1 28 GLU QB 13 no 100.0 100.0 0.114 0.114 0.000 8 0 no 0.000 0 0
1 31 GLU QB 16 no 100.0 100.0 0.835 0.835 0.000 7 0 no 0.000 0 0
1 33 ASP QB 28 no 10.0 100.0 0.002 0.002 0.000 4 0 no 0.000 0 0
1 34 ASN QB 7 no 90.0 99.9 0.069 0.069 0.000 11 0 no 0.033 0 0
1 41 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.042 0 0
1 43 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 44 ARG QB 34 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 45 ARG QB 12 no 65.0 99.7 0.009 0.009 0.000 8 0 no 0.013 0 0
1 47 TYR QB 15 no 95.0 100.0 0.724 0.724 0.000 7 0 no 0.016 0 0
1 48 VAL QG 3 no 100.0 100.0 1.655 1.655 0.000 22 5 no 0.000 0 0
1 49 ARG QG 33 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 56 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 56 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 58 LEU QB 10 no 100.0 100.0 0.264 0.264 0.000 8 0 no 0.016 0 0
1 58 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 63 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 GLU QB 18 no 100.0 100.0 0.632 0.632 0.000 5 0 no 0.000 0 0
1 66 GLN QB 6 no 15.0 2.1 0.000 0.001 0.001 14 0 no 0.061 0 0
1 67 LEU QB 25 no 100.0 100.0 0.148 0.148 0.000 4 0 no 0.000 0 0
1 67 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 ASN QB 8 no 95.0 100.0 0.124 0.124 0.000 10 0 no 0.000 0 0
1 76 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 PHE QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 PHE QB 9 no 100.0 100.0 0.426 0.426 0.000 10 1 no 0.008 0 0
1 98 PHE QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 ASP QB 17 no 95.0 99.8 0.850 0.851 0.001 6 0 no 0.126 0 0
stop_
save_
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