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 |
|
|
369336 |
1bbg   |
4211 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1bbg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 41
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.4
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 1.699
_Stereo_assign_list.Total_e_high_states 49.107
_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 1 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 2 ASP QB 33 no 100.0 99.2 0.612 0.616 0.005 3 0 no 0.068 0 0
1 4 LEU QB 37 no 100.0 100.0 0.270 0.270 0.000 2 0 no 0.000 0 0
1 4 LEU QD 29 no 100.0 99.7 0.116 0.117 0.000 4 1 no 0.019 0 0
1 5 CYS QB 24 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 6 TYR QB 2 no 100.0 100.0 0.079 0.079 0.000 10 0 no 0.000 0 0
1 7 GLU QB 4 no 100.0 100.0 1.378 1.378 0.000 10 4 no 0.000 0 0
1 7 GLU QG 7 no 100.0 100.0 0.784 0.784 0.000 8 4 no 0.000 0 0
1 8 GLY QA 36 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ASN QB 13 no 100.0 100.0 0.609 0.609 0.000 7 2 no 0.000 0 0
1 10 ASN QD 38 no 100.0 100.0 0.178 0.178 0.000 2 2 no 0.000 0 0
1 11 CYS QB 11 no 100.0 99.3 1.998 2.013 0.015 7 1 no 0.122 0 0
1 12 GLY QA 21 no 100.0 80.1 0.799 0.998 0.199 5 0 no 0.446 0 0
1 13 LYS QB 18 no 100.0 93.5 0.522 0.558 0.036 6 0 no 0.171 0 0
1 13 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 14 VAL QG 17 no 100.0 96.4 2.969 3.080 0.110 6 0 no 0.332 0 0
1 15 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 16 LYS QB 9 no 100.0 100.0 1.464 1.464 0.000 7 0 no 0.000 0 0
1 16 LYS QG 35 no 100.0 100.0 0.230 0.230 0.000 2 0 no 0.000 0 0
1 17 TYR QB 1 no 100.0 100.0 2.544 2.544 0.000 10 0 no 0.000 0 0
1 18 CYS QB 12 no 100.0 96.7 1.404 1.451 0.047 7 2 no 0.217 0 0
1 19 CYS QB 23 no 100.0 61.7 0.036 0.059 0.023 5 1 no 0.150 0 0
1 20 SER QB 20 no 100.0 100.0 0.182 0.182 0.000 5 0 no 0.000 0 0
1 21 PRO QB 14 no 100.0 100.0 0.391 0.391 0.000 7 4 no 0.000 0 0
1 21 PRO QD 31 no 100.0 100.0 0.168 0.168 0.000 4 3 no 0.000 0 0
1 21 PRO QG 19 no 100.0 100.0 0.139 0.139 0.000 6 6 no 0.000 0 0
1 23 GLY QA 27 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.026 0 0
1 24 LYS QB 26 no 100.0 100.0 0.344 0.344 0.000 4 0 no 0.000 0 0
1 26 CYS QB 28 no 100.0 50.4 0.015 0.030 0.015 4 1 no 0.122 0 0
1 27 VAL QG 6 no 100.0 93.7 17.413 18.584 1.171 8 0 yes 1.082 1 1
1 28 CYS QB 3 no 100.0 95.1 0.914 0.961 0.047 10 2 no 0.217 0 0
1 29 TYR QB 5 no 100.0 100.0 0.263 0.263 0.000 9 0 no 0.000 0 0
1 30 ASP QB 16 no 100.0 100.0 0.899 0.899 0.000 6 0 no 0.000 0 0
1 31 SER QB 8 no 100.0 100.0 0.831 0.831 0.000 7 0 no 0.000 0 0
1 32 LYS QB 15 no 100.0 100.0 1.331 1.331 0.000 6 0 no 0.000 0 0
1 32 LYS QG 25 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 35 CYS QB 30 no 100.0 100.0 0.075 0.075 0.000 4 2 no 0.000 0 0
1 36 ASN QD 39 no 100.0 100.0 0.010 0.010 0.000 1 0 no 0.000 0 0
1 38 ASN QB 10 no 100.0 99.8 5.198 5.206 0.008 7 1 no 0.091 0 0
1 38 ASN QD 34 no 100.0 100.0 2.149 2.149 0.000 3 1 no 0.000 0 0
1 39 CYS QB 22 no 100.0 98.0 1.096 1.119 0.023 5 1 no 0.150 0 0
stop_
save_
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