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 |
|
|
593928 |
2mt3   |
25147 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mt3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_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 0.457
_Stereo_assign_list.Total_e_high_states 11.637
_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 3 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 10 LEU QB 4 no 100.0 0.0 0.000 0.015 0.015 8 2 no 0.277 0 0
1 10 LEU QD 9 no 100.0 98.9 1.011 1.022 0.011 5 2 no 0.158 0 0
1 11 VAL QG 1 no 100.0 90.9 0.001 0.001 0.000 14 4 no 0.061 0 0
1 12 LYS QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 14 LEU QD 2 no 80.0 96.8 2.555 2.641 0.086 11 8 no 0.445 0 0
1 15 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ASN QB 21 no 0.0 0.0 0.000 0.016 0.016 4 0 no 0.454 0 0
1 20 PRO QD 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 LYS QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 PRO QB 19 no 100.0 0.0 0.000 0.109 0.109 4 0 no 0.618 0 5
1 23 PRO QD 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LEU QD 40 no 95.0 99.9 0.830 0.831 0.001 1 0 no 0.152 0 0
1 26 ASP QB 39 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.061 0 0
1 28 LYS QB 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 29 LEU QB 6 no 5.0 0.0 0.000 0.015 0.015 8 4 no 0.182 0 0
1 32 LEU QB 16 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.100 0 0
1 33 LEU QB 33 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.276 0 0
1 33 LEU QD 22 no 95.0 100.0 5.373 5.373 0.001 4 2 no 0.086 0 0
1 36 GLN QG 3 no 0.0 0.0 0.000 0.010 0.010 10 2 no 0.205 0 0
1 37 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 38 ILE QG 15 no 95.0 0.0 0.000 0.007 0.007 4 0 no 0.181 0 0
1 40 VAL QG 7 no 100.0 99.9 0.610 0.610 0.001 6 0 no 0.066 0 0
1 42 ARG QB 31 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.239 0 0
1 45 VAL QG 8 no 100.0 99.8 0.600 0.602 0.001 6 2 no 0.080 0 0
1 47 LYS QB 30 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.147 0 0
1 48 TYR QB 5 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.023 0 0
1 49 ARG QD 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 GLU QG 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 PRO QD 13 no 100.0 0.0 0.000 0.103 0.103 4 0 no 0.534 0 1
1 56 PRO QB 12 no 100.0 0.0 0.000 0.021 0.021 4 0 no 0.129 0 0
1 56 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 59 GLN QG 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 60 ARG QD 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 61 LYS QB 11 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.366 0 0
1 62 GLN QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 GLN QE 24 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.205 0 0
1 64 VAL QG 10 no 95.0 96.0 0.201 0.209 0.008 4 0 no 0.410 0 0
stop_
save_
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