NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
374511 |
1efe   |
cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1efe
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 32
_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 0.415
_Stereo_assign_list.Total_e_high_states 5.176
_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 4 GLN QB 6 no 100.0 87.8 0.158 0.180 0.022 8 0 no 0.215 0 0
1 4 GLN QG 32 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 HIS QB 12 no 5.0 60.4 0.002 0.003 0.001 4 0 no 0.077 0 0
1 6 LEU QB 3 no 10.0 99.5 0.111 0.112 0.001 9 1 no 0.097 0 0
1 6 LEU QD 15 no 85.0 97.3 0.225 0.232 0.006 3 0 no 0.293 0 0
1 10 HIS QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LEU QB 9 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 15 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LEU QB 5 no 100.0 88.1 0.652 0.741 0.088 8 0 no 0.307 0 0
1 18 VAL QG 1 no 60.0 100.0 0.198 0.198 0.000 11 0 no 0.000 0 0
1 19 CYS QB 2 no 100.0 89.5 0.775 0.866 0.091 9 0 no 0.316 0 0
1 20 GLY QA 31 no 100.0 100.0 0.028 0.028 0.000 1 0 no 0.243 0 0
1 24 PHE QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 PRO QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ARG QB 24 no 100.0 100.0 0.108 0.108 0.000 2 0 no 0.000 0 0
1 32 ARG QG 23 no 15.0 9.6 0.001 0.012 0.010 2 0 no 0.233 0 0
1 33 TYR QB 11 no 70.0 37.7 0.019 0.050 0.031 4 0 no 0.301 0 0
1 36 ASP QB 22 no 65.0 75.0 0.054 0.072 0.018 2 0 no 0.309 0 0
1 45 CYS QB 8 no 100.0 100.0 0.044 0.044 0.000 6 1 no 0.000 0 0
1 46 CYS QB 21 no 95.0 91.3 0.067 0.074 0.006 2 0 no 0.279 0 0
1 48 SER QB 20 no 85.0 100.0 0.094 0.094 0.000 2 0 no 0.000 0 0
1 50 CYS QB 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 SER QB 7 no 100.0 99.8 1.208 1.210 0.002 7 0 no 0.050 0 0
1 52 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 TYR QB 4 no 65.0 10.7 0.012 0.109 0.097 8 0 no 0.314 0 0
1 54 GLN QB 18 no 100.0 100.0 0.111 0.111 0.000 2 0 no 0.000 0 0
1 54 GLN QE 30 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 55 LEU QB 14 no 100.0 0.0 0.000 0.001 0.001 3 0 no 0.044 0 0
1 56 GLU QB 17 no 100.0 100.0 0.110 0.110 0.000 2 0 no 0.000 0 0
1 58 TYR QB 13 no 100.0 94.5 0.685 0.726 0.040 3 0 no 0.297 0 0
1 59 CYS QB 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ASN QB 29 no 100.0 100.0 0.098 0.098 0.000 1 0 no 0.000 0 0
stop_
save_
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