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 |
|
|
602250 |
2n6f   |
25762 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n6f
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.5
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 1.053
_Stereo_assign_list.Total_e_high_states 5.668
_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 10 VAL QG 7 no 40.0 99.8 0.013 0.013 0.000 8 0 no 0.011 0 0
1 17 GLU QB 21 no 100.0 0.0 0.000 0.062 0.062 4 0 no 0.335 0 0
1 18 TRP QB 26 yes 100.0 100.0 0.166 0.166 0.000 3 0 no 0.000 0 0
1 20 TRP QB 12 no 100.0 0.0 0.000 0.044 0.044 6 0 no 0.261 0 0
1 22 VAL QG 3 no 50.0 100.0 0.011 0.011 0.000 12 0 no 0.004 0 0
1 24 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 27 SER QB 11 no 0.0 0.0 0.000 0.021 0.021 6 0 no 0.234 0 0
1 28 GLY QA 20 no 100.0 0.0 0.000 0.023 0.023 4 0 no 0.434 0 0
1 29 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 32 LEU QD 10 no 100.0 99.9 0.893 0.894 0.001 6 0 no 0.079 0 0
1 37 GLY QA 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLN QG 19 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.348 0 0
1 48 MET QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 LYS QB 17 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.103 0 0
1 54 LYS QG 16 no 100.0 0.0 0.000 0.043 0.043 4 0 no 0.372 0 0
1 63 PHE QB 9 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.168 0 0
1 68 LYS QG 34 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.079 0 0
1 69 TYR QB 39 no 30.0 100.0 0.004 0.004 0.000 1 0 no 0.000 0 0
1 71 PHE QB 33 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.144 0 0
1 72 GLN QG 6 no 100.0 0.0 0.000 0.123 0.123 8 0 no 0.465 0 0
1 74 TRP QB 15 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.075 0 0
1 76 GLU QB 32 no 100.0 0.0 0.000 0.043 0.043 2 0 no 0.366 0 0
1 77 CYS QB 31 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.110 0 0
1 78 ASP QB 14 no 90.0 68.8 0.047 0.068 0.021 4 0 no 0.408 0 0
1 79 LEU QB 30 no 0.0 0.0 0.000 0.070 0.070 2 0 no 0.370 0 0
1 79 LEU QD 25 no 20.0 98.3 0.015 0.015 0.000 3 0 no 0.038 0 0
1 80 ASN QB 8 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.220 0 0
1 83 LEU QD 5 no 30.0 21.7 0.015 0.069 0.054 9 0 no 0.320 0 0
1 90 LEU QB 4 no 30.0 90.7 0.993 1.094 0.102 10 2 no 0.391 0 0
1 90 LEU QD 2 no 30.0 49.6 0.297 0.600 0.302 16 4 no 0.684 0 2
1 94 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 99 CYS QB 13 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.133 0 0
1 100 GLN QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 VAL QG 1 no 100.0 99.9 1.843 1.845 0.002 35 0 no 0.098 0 0
1 109 CYS QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 LEU QD 27 no 60.0 98.9 0.190 0.192 0.002 2 0 no 0.118 0 0
1 115 PRO QB 23 no 40.0 70.1 0.127 0.181 0.054 4 2 no 0.328 0 0
1 117 PRO QD 22 no 100.0 0.0 0.000 0.039 0.039 4 2 no 0.274 0 0
1 135 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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