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 |
|
|
541013 |
2lqx   |
18334 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lqx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 36
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.8
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 8.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 42.531
_Stereo_assign_list.Total_e_high_states 115.604
_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 2 GLU QB 36 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 PRO QD 25 no 20.0 98.1 0.020 0.021 0.000 3 0 no 0.047 0 0
1 8 LEU QB 3 no 100.0 100.0 1.105 1.105 0.000 10 3 no 0.010 0 0
1 8 LEU QD 1 no 100.0 100.0 19.428 19.434 0.006 21 7 no 0.154 0 0
1 9 GLU QG 30 no 40.0 100.0 0.023 0.023 0.000 2 0 no 0.000 0 0
1 10 GLU QG 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 CYS QB 8 no 100.0 99.6 0.917 0.921 0.003 7 0 no 0.133 0 0
1 12 GLN QB 17 no 100.0 99.9 0.368 0.368 0.000 5 0 no 0.025 0 0
1 12 GLN QG 13 no 100.0 98.9 0.140 0.141 0.002 6 1 no 0.109 0 0
1 13 ASN QD 35 no 65.0 100.0 0.171 0.171 0.000 1 0 no 0.000 0 0
1 14 VAL QG 4 no 100.0 100.0 5.728 5.728 0.000 9 0 no 0.000 0 0
1 15 CYS QB 7 no 100.0 100.0 1.360 1.361 0.001 8 3 no 0.049 0 0
1 16 ARG QB 14 yes 90.0 43.8 4.421 10.082 5.661 6 2 yes 3.004 20 40
1 16 ARG QD 18 no 90.0 14.5 3.561 24.541 20.980 5 3 yes 4.172 40 40
1 16 ARG QG 23 no 60.0 95.6 0.002 0.003 0.000 4 2 no 0.030 0 0
1 17 MET QB 16 no 100.0 100.0 0.500 0.500 0.000 5 0 no 0.016 0 0
1 17 MET QG 15 no 100.0 100.0 1.133 1.133 0.000 5 0 no 0.002 0 0
1 18 LYS QB 21 no 100.0 100.0 0.028 0.028 0.000 4 0 no 0.000 0 0
1 18 LYS QG 22 no 85.0 97.7 0.025 0.025 0.001 4 1 no 0.049 0 0
1 19 ARG QB 34 no 10.0 98.1 0.001 0.001 0.000 1 0 no 0.011 0 0
1 21 SER QB 20 no 100.0 100.0 0.149 0.149 0.000 4 0 no 0.012 0 0
1 23 GLU QB 33 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 MET QB 11 no 100.0 100.0 0.143 0.143 0.000 6 0 no 0.000 0 0
1 24 MET QG 19 no 80.0 100.0 0.033 0.033 0.000 4 0 no 0.000 0 0
1 25 VAL QG 2 no 100.0 100.0 23.236 23.237 0.001 20 4 no 0.046 0 0
1 28 CYS QB 10 no 100.0 100.0 0.732 0.732 0.000 7 1 no 0.004 0 0
1 29 GLU QB 5 no 100.0 31.6 7.324 23.180 15.856 8 1 yes 4.965 20 20
1 29 GLU QG 12 no 100.0 100.0 1.463 1.463 0.000 6 1 no 0.045 0 0
1 30 LYS QG 24 no 85.0 100.0 0.040 0.040 0.000 3 0 no 0.000 0 0
1 31 LYS QG 32 no 35.0 97.9 0.087 0.089 0.002 1 0 no 0.193 0 0
1 32 CYS QB 6 no 100.0 98.8 0.899 0.910 0.011 8 2 no 0.112 0 0
1 34 GLU QG 28 no 40.0 100.0 0.012 0.012 0.000 2 0 no 0.006 0 0
1 35 LYS QB 31 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 36 PHE QB 9 no 35.0 97.4 0.011 0.011 0.000 7 1 no 0.051 0 0
1 37 GLU QG 27 no 30.0 60.8 0.010 0.017 0.006 2 0 no 0.229 0 0
1 38 ARG QB 26 no 95.0 99.9 0.005 0.005 0.000 2 0 no 0.318 0 0
stop_
save_
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