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 |
|
|
596160 |
2n4r   |
25678 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n4r
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 52
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.9
_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 0.648
_Stereo_assign_list.Total_e_high_states 19.903
_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 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 VAL QG 26 no 65.0 100.0 1.846 1.846 0.000 5 1 no 0.012 0 0
1 6 SER QB 44 no 5.0 41.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 7 GLU QB 14 no 60.0 100.0 0.364 0.364 0.000 8 3 no 0.017 0 0
1 7 GLU QG 28 no 10.0 99.7 0.001 0.001 0.000 5 2 no 0.005 0 0
1 8 TRP QB 22 no 100.0 17.9 0.000 0.000 0.000 6 4 no 0.005 0 0
1 10 GLU QB 13 no 60.0 100.0 0.743 0.743 0.000 8 1 no 0.026 0 0
1 10 GLU QG 25 no 80.0 100.0 0.596 0.596 0.000 5 1 no 0.026 0 0
1 11 TYR QB 20 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 12 LYS QB 37 no 5.0 100.0 0.003 0.003 0.000 3 1 no 0.000 0 0
1 12 LYS QD 30 no 100.0 95.2 0.108 0.114 0.005 5 4 no 0.075 0 0
1 12 LYS QE 38 no 55.0 100.0 0.079 0.079 0.000 3 2 no 0.009 0 0
1 12 LYS QG 17 no 70.0 100.0 0.010 0.010 0.000 7 2 no 0.001 0 0
1 15 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLY QA 15 no 100.0 100.0 2.108 2.108 0.000 8 5 no 0.016 0 0
1 17 LYS QB 8 no 100.0 97.3 0.200 0.206 0.006 11 4 no 0.075 0 0
1 17 LYS QD 50 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 LYS QG 32 no 10.0 99.7 0.000 0.000 0.000 4 0 no 0.001 0 0
1 19 TYR QB 10 no 100.0 100.0 0.000 0.000 0.000 9 1 no 0.015 0 0
1 20 TYR QB 9 no 30.0 100.0 0.007 0.007 0.000 10 3 no 0.000 0 0
1 20 TYR QD 52 yes 95.0 93.7 0.560 0.597 0.038 1 1 no 0.869 0 1
1 21 TYR QB 3 no 60.0 100.0 0.290 0.290 0.000 14 1 no 0.017 0 0
1 22 ASN QB 2 no 100.0 100.0 0.000 0.000 0.000 14 0 no 0.024 0 0
1 22 ASN QD 12 no 75.0 99.9 0.116 0.116 0.000 9 6 no 0.019 0 0
1 23 ASN QB 16 no 100.0 100.0 2.545 2.545 0.000 7 0 no 0.009 0 0
1 23 ASN QD 24 no 5.0 100.0 0.002 0.002 0.000 5 0 no 0.000 0 0
1 24 ARG QB 35 no 30.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 24 ARG QD 42 no 10.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ARG QG 34 no 90.0 99.9 0.338 0.338 0.000 3 0 no 0.049 0 0
1 24 ARG QH2 45 no 100.0 100.0 2.039 2.040 0.000 2 1 no 0.019 0 0
1 26 ASP QB 19 no 60.0 99.8 0.131 0.132 0.000 6 0 no 0.025 0 0
1 27 GLU QB 31 no 70.0 100.0 0.133 0.133 0.000 4 0 no 0.009 0 0
1 27 GLU QG 23 no 5.0 100.0 0.001 0.001 0.000 5 0 no 0.000 0 0
1 28 SER QB 11 no 55.0 100.0 0.122 0.122 0.000 9 2 no 0.006 0 0
1 30 TRP QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 GLU QB 33 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 31 GLU QG 40 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LYS QB 27 no 5.0 97.9 0.000 0.000 0.000 5 2 no 0.005 0 0
1 32 LYS QE 36 no 50.0 100.0 0.238 0.238 0.000 3 1 no 0.006 0 0
1 32 LYS QG 7 no 70.0 62.7 1.004 1.602 0.597 12 7 no 0.869 0 1
1 33 PRO QB 4 no 100.0 99.9 0.000 0.000 0.000 14 3 no 0.008 0 0
1 33 PRO QD 6 no 40.0 99.9 0.005 0.005 0.000 13 6 no 0.008 0 0
1 33 PRO QG 5 no 90.0 100.0 0.454 0.454 0.000 13 5 no 0.002 0 0
1 34 GLN QB 49 no 60.0 99.9 0.023 0.023 0.000 1 0 no 0.020 0 0
1 34 GLN QG 48 no 35.0 99.9 0.041 0.041 0.000 1 0 no 0.016 0 0
1 35 GLU QB 21 no 100.0 100.0 1.105 1.105 0.000 6 2 no 0.014 0 0
1 35 GLU QG 18 no 10.0 100.0 0.016 0.016 0.000 7 4 no 0.004 0 0
1 36 LEU QB 29 no 80.0 100.0 0.946 0.946 0.000 5 4 no 0.000 0 0
1 36 LEU QD 1 no 100.0 100.0 3.063 3.063 0.000 27 15 no 0.009 0 0
1 37 LYS QB 47 no 20.0 100.0 0.008 0.008 0.000 1 0 no 0.000 0 0
1 37 LYS QD 46 no 10.0 100.0 0.001 0.001 0.000 1 0 no 0.003 0 0
1 37 LYS QG 39 no 15.0 99.9 0.010 0.010 0.000 2 0 no 0.010 0 0
stop_
save_
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