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 |
|
|
628993 |
5w9f   |
30312 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5w9f
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 53
_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 0.251
_Stereo_assign_list.Total_e_high_states 54.361
_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 GLN QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ARG QD 20 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.259 0 0
1 5 ARG QG 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.082 0 0
1 6 LYS QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LYS QB 22 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 7 LYS QG 10 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.086 0 0
1 10 GLU QB 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 10 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 MET QB 6 no 100.0 100.0 1.991 1.991 0.000 27 12 no 0.000 0 0
1 11 MET QG 7 no 100.0 0.0 0.000 0.000 0.000 24 12 no 0.026 0 0
1 12 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LYS QE 39 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.036 0 0
1 12 LYS QG 21 no 100.0 0.0 0.000 0.004 0.004 8 2 no 0.163 0 0
1 13 LYS QD 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 13 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 LYS QB 15 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.151 0 0
1 14 LYS QD 36 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.346 0 0
1 14 LYS QE 49 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.206 0 0
1 14 LYS QG 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 PHE QB 8 no 100.0 97.7 1.142 1.169 0.027 21 10 no 0.306 0 0
1 16 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ASN QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 ASN QD 26 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.092 0 0
1 18 CYS QB 5 no 100.0 100.0 3.064 3.065 0.001 29 9 no 0.070 0 0
1 19 GLU QB 11 no 15.0 81.2 0.118 0.145 0.027 17 5 no 0.315 0 0
1 19 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 20 VAL QG 3 no 100.0 100.0 7.078 7.078 0.000 56 19 no 0.000 0 0
1 21 ARG QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 ARG QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 CYS QB 28 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 23 ASP QB 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 24 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 GLU QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ASN QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 HIS QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 CYS QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 VAL QG 2 no 100.0 99.9 9.556 9.563 0.007 61 19 no 0.147 0 0
1 30 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLU QG 14 no 100.0 0.0 0.000 0.012 0.012 10 0 no 0.199 0 0
1 31 VAL QG 1 no 100.0 99.6 13.674 13.728 0.054 66 26 no 0.236 0 0
1 32 ARG QB 29 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.144 0 0
1 32 ARG QD 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ARG QG 23 no 100.0 0.0 0.000 0.026 0.026 8 4 no 0.315 0 0
1 33 CYS QB 9 no 85.0 76.2 0.034 0.044 0.011 20 2 no 0.329 0 0
1 34 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LYS QB 13 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 37 LYS QG 24 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.106 0 0
1 38 TYR QB 12 no 100.0 98.6 2.967 3.008 0.041 13 7 no 0.211 0 0
1 40 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 40 LEU QD 4 no 100.0 99.9 14.486 14.505 0.019 33 7 no 0.192 0 0
1 41 CYS QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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