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 |
|
|
586773 |
2mw3   |
25297 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mw3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 28
_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 15
_Stereo_assign_list.Total_e_low_states 0.126
_Stereo_assign_list.Total_e_high_states 14.561
_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 SER QB 1 no 100.0 99.7 1.752 1.757 0.005 20 11 no 0.096 0 0
1 2 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 2 LEU QD 15 no 100.0 98.6 1.582 1.605 0.023 9 4 no 0.207 0 0
1 3 GLY QA 6 no 100.0 93.5 0.575 0.615 0.040 15 7 no 0.246 0 0
1 4 SER QB 22 no 93.3 99.5 0.506 0.509 0.003 5 0 no 0.140 0 0
1 5 SER QB 7 no 60.0 76.8 0.034 0.044 0.010 13 1 no 0.157 0 0
1 6 PRO QB 20 no 60.0 99.9 0.446 0.446 0.000 6 2 no 0.040 0 0
1 6 PRO QD 14 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 6 PRO QG 12 no 46.7 97.6 0.159 0.163 0.004 10 4 no 0.164 0 0
1 7 TYR QB 9 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 8 ASN QB 4 no 73.3 99.4 0.929 0.934 0.006 15 6 no 0.123 0 0
1 8 ASN QD 16 no 60.0 100.0 0.080 0.080 0.000 9 6 no 0.002 0 0
1 9 ASP QB 8 no 100.0 90.1 0.099 0.110 0.011 12 0 no 0.428 0 0
1 10 ILE QG 24 no 66.7 100.0 0.273 0.273 0.000 4 0 no 0.000 0 0
1 11 LEU QB 3 no 100.0 100.0 0.439 0.439 0.000 18 5 no 0.027 0 0
1 11 LEU QD 19 no 60.0 100.0 0.260 0.260 0.000 6 0 no 0.000 0 0
1 12 GLY QA 13 no 100.0 98.9 0.671 0.678 0.007 10 5 no 0.128 0 0
1 13 TYR QB 2 no 100.0 100.0 0.221 0.221 0.000 19 8 no 0.000 0 0
1 14 PRO QB 11 no 93.3 94.7 0.003 0.003 0.000 10 3 no 0.124 0 0
1 14 PRO QD 5 no 60.0 100.0 0.057 0.057 0.000 15 7 no 0.000 0 0
1 16 LEU QB 17 no 100.0 100.0 0.025 0.025 0.000 8 3 no 0.246 0 0
1 16 LEU QD 10 no 100.0 99.9 5.680 5.687 0.007 11 8 no 0.137 0 0
1 17 ILE QG 25 no 46.7 100.0 0.358 0.358 0.000 4 1 no 0.000 0 0
1 18 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 ILE QG 28 no 13.3 99.9 0.018 0.018 0.000 1 0 no 0.019 0 0
1 20 TYR QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 PRO QB 26 no 60.0 96.6 0.269 0.278 0.010 3 0 no 0.319 0 0
1 21 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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