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 |
|
|
633455 |
6gd5   |
34261 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6gd5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 64
_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 0.248
_Stereo_assign_list.Total_e_high_states 60.568
_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 4 ASP QB 13 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.199 0 0
1 6 ASP QB 64 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.097 0 0
1 7 GLN QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 8 PRO QB 14 no 100.0 99.2 1.666 1.679 0.013 6 2 no 0.188 0 0
1 10 HIS QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ILE QG 8 no 100.0 97.7 3.911 4.003 0.092 7 0 no 0.340 0 0
1 12 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 SER QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 14 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLN QE 61 no 0.0 0.0 0.000 0.013 0.013 2 0 no 0.226 0 0
1 19 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 VAL QG 12 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.130 0 0
1 25 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.071 0 0
1 27 PHE QB 7 no 100.0 99.3 4.489 4.519 0.029 8 0 no 0.243 0 0
1 29 GLY QA 59 no 100.0 100.0 1.325 1.325 0.000 2 0 no 0.042 0 0
1 30 ASN QB 58 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.058 0 0
1 31 VAL QG 2 no 100.0 99.9 23.005 23.023 0.018 18 0 no 0.148 0 0
1 35 GLN QE 27 no 95.0 6.1 0.000 0.000 0.000 4 2 no 0.055 0 0
1 41 ASN QB 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.096 0 0
1 43 ASP QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.086 0 0
1 44 LYS QB 22 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.110 0 0
1 45 VAL QG 3 no 100.0 100.0 11.204 11.204 0.000 11 0 no 0.009 0 0
1 47 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 53 GLU QG 57 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.074 0 0
1 54 GLN QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.099 0 0
1 55 GLY QA 55 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.140 0 0
1 56 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 56 LYS QG 53 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.090 0 0
1 58 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 TYR QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 MET QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 PRO QB 48 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.102 0 0
1 78 VAL QG 10 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.195 0 0
1 79 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 81 HIS QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 GLN QB 19 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.107 0 0
1 86 HIS QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 TYR QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 96 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 TYR QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 102 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 108 ASN QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.081 0 0
2 5 PRO QB 36 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.256 0 0
2 5 PRO QD 17 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.175 0 0
2 6 VAL QG 1 no 100.0 99.8 12.978 13.008 0.031 19 4 no 0.292 0 0
2 7 PRO QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
2 9 ILE QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 10 TYR QB 4 no 100.0 99.7 1.742 1.747 0.005 10 0 no 0.156 0 0
2 12 ASN QB 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
2 12 ASN QD 33 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.255 0 0
2 13 ARG QG 32 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.180 0 0
2 14 ARG QB 9 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.158 0 0
2 14 ARG QG 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 18 CYS QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 19 GLN QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
2 20 ARG QB 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
2 21 MET QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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