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 |
|
|
506442 |
1x6e   |
10243 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1x6e
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 68
_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 0.025
_Stereo_assign_list.Total_e_high_states 99.962
_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 8 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.057 0 0
1 13 LYS QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 13 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 PRO QB 50 no 100.0 100.0 1.623 1.623 0.000 5 0 no 0.000 0 0
1 14 PRO QG 47 no 100.0 100.0 1.784 1.784 0.000 6 0 no 0.000 0 0
1 15 TYR QB 13 no 100.0 99.8 1.547 1.551 0.004 19 6 no 0.125 0 0
1 16 GLY QA 29 no 100.0 100.0 1.084 1.084 0.000 11 1 no 0.036 0 0
1 17 CYS QB 22 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.086 0 0
1 18 VAL QG 20 no 100.0 100.0 1.685 1.686 0.000 14 2 no 0.097 0 0
1 19 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 20 CYS QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 LYS QB 35 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 22 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 24 PHE QB 5 no 100.0 99.9 3.533 3.535 0.002 24 6 no 0.151 0 0
1 25 SER QB 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.029 0 0
1 26 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 26 ARG QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 ILE QG 30 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.089 0 0
1 30 LEU QB 7 no 100.0 100.0 0.732 0.733 0.000 24 12 no 0.046 0 0
1 30 LEU QD 2 no 100.0 100.0 30.788 30.788 0.000 45 19 no 0.022 0 0
1 31 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.012 0 0
1 32 GLN QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.074 0 0
1 33 HIS QB 4 no 100.0 100.0 3.432 3.432 0.000 24 4 no 0.053 0 0
1 34 GLN QB 12 no 100.0 100.0 3.481 3.481 0.000 19 4 no 0.010 0 0
1 34 GLN QE 17 no 100.0 100.0 0.508 0.508 0.000 15 9 no 0.043 0 0
1 34 GLN QG 11 no 100.0 100.0 2.826 2.826 0.000 20 2 no 0.027 0 0
1 35 ARG QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 35 ARG QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.077 0 0
1 36 VAL QG 14 no 100.0 100.0 2.728 2.728 0.000 18 2 no 0.048 0 0
1 37 HIS QB 19 no 100.0 100.0 1.194 1.194 0.000 14 1 no 0.033 0 0
1 39 GLY QA 65 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 40 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 41 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 LYS QG 38 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.075 0 0
1 42 PRO QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 PRO QD 15 no 100.0 99.9 2.746 2.749 0.003 16 1 no 0.111 0 0
1 42 PRO QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 TYR QB 10 no 100.0 100.0 3.882 3.882 0.000 21 8 no 0.007 0 0
1 44 LYS QB 21 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.047 0 0
1 45 CYS QB 8 no 100.0 100.0 1.433 1.433 0.000 23 5 no 0.012 0 0
1 46 LEU QB 34 no 100.0 0.0 0.000 0.006 0.006 10 4 no 0.112 0 0
1 46 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 47 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 GLU QG 26 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.004 0 0
1 48 CYS QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLY QA 23 no 100.0 100.0 0.709 0.709 0.000 13 1 no 0.050 0 0
1 50 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.050 0 0
1 50 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.086 0 0
1 52 PHE QB 9 no 100.0 100.0 1.216 1.216 0.000 23 12 no 0.009 0 0
1 54 GLN QB 48 no 100.0 100.0 0.461 0.461 0.000 6 1 no 0.002 0 0
1 55 ASN QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ASN QD 28 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 57 GLY QA 16 no 100.0 100.0 5.558 5.558 0.000 16 5 no 0.012 0 0
1 58 LEU QB 3 no 100.0 100.0 3.197 3.197 0.000 26 11 no 0.011 0 0
1 58 LEU QD 1 no 100.0 100.0 21.074 21.077 0.003 48 22 no 0.072 0 0
1 59 ILE QG 25 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.010 0 0
1 60 ASN QB 31 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.084 0 0
1 61 HIS QB 18 no 100.0 100.0 1.623 1.623 0.000 14 1 no 0.002 0 0
1 62 GLN QB 6 no 100.0 100.0 0.819 0.819 0.000 24 7 no 0.001 0 0
1 62 GLN QE 27 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 62 GLN QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ARG QB 49 no 100.0 100.0 0.273 0.273 0.000 5 0 no 0.000 0 0
1 63 ARG QG 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0
1 64 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.077 0 0
1 65 HIS QB 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 68 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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