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 |
|
|
624456 |
5x0s   |
36047 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5x0s
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 65
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 6.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 29.472
_Stereo_assign_list.Total_e_high_states 29.674
_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 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 1 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 VAL QG 1 no 50.0 99.9 0.202 0.203 0.000 14 0 no 0.040 0 0
1 3 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 4 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 LYS QD 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 4 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 LYS QD 22 no 100.0 0.0 0.000 22.870 22.870 6 0 yes 5.673 35 38
1 5 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 ASP QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 8 PRO QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 PRO QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 TYR QB 4 no 0.0 0.0 0.000 0.370 0.370 10 0 yes 1.503 3 6
1 10 LYS QB 20 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.077 0 0
1 10 LYS QD 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 10 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 11 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 11 LYS QD 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 11 LYS QE 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 11 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 12 ARG QD 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ARG QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 15 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 TYR QB 19 no 100.0 0.0 0.000 0.401 0.401 6 0 yes 1.408 3 7
1 17 LYS QB 18 no 100.0 0.0 0.000 0.054 0.054 6 0 no 0.644 0 2
1 18 SER QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 GLU QB 35 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.106 0 0
1 20 CYS QB 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0
1 21 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.051 0 0
1 21 LEU QD 3 no 0.0 0.0 0.000 0.004 0.004 10 0 no 0.138 0 0
1 22 LYS QB 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 22 LYS QD 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LYS QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 CYS QB 2 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 27 SER QB 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
1 28 PHE QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 33 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 33 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 34 SER QB 32 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.092 0 0
1 35 ARG QB 31 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.088 0 0
1 35 ARG QD 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 35 ARG QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 GLN QB 6 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.068 0 0
1 37 GLN QG 29 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.111 0 0
1 38 GLU QB 13 no 0.0 0.0 0.000 0.009 0.009 6 0 no 0.150 0 0
1 38 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0
1 39 GLY QA 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 LYS QB 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0
1 40 LYS QG 28 no 100.0 0.0 0.000 5.735 5.735 4 0 yes 2.842 23 32
1 41 PRO QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 PRO QD 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 PRO QG 49 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.127 0 0
1 42 GLY QA 10 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 PHE QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 PHE QB 9 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.099 0 0
1 45 LYS QB 26 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.108 0 0
1 45 LYS QD 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LYS QG 24 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.087 0 0
1 46 CYS QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 48 CYS QB 8 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 49 TYR QB 7 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.066 0 0
1 50 PHE QB 5 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.086 0 0
1 53 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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