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 |
|
|
452838 |
2xbd   |
4241 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2xbd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 36
_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 1
_Stereo_assign_list.Total_e_low_states 0.067
_Stereo_assign_list.Total_e_high_states 108.183
_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 3 CYS QB 22 no 100.0 100.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 5 VAL QG 6 no 100.0 99.6 7.070 7.102 0.031 22 3 no 0.166 0 0
1 9 ARG QB 21 no 100.0 100.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 11 GLU QB 15 no 100.0 100.0 0.896 0.896 0.000 11 1 no 0.000 0 0
1 13 TRP QB 27 no 100.0 100.0 0.814 0.814 0.000 7 1 no 0.000 0 0
1 15 ASP QB 35 no 100.0 100.0 0.225 0.225 0.000 5 0 no 0.000 0 0
1 16 ARG QB 9 no 100.0 100.0 0.036 0.036 0.000 17 3 no 0.000 0 0
1 18 ASN QB 20 no 100.0 100.0 0.078 0.078 0.000 10 2 no 0.000 0 0
1 18 ASN QD 30 no 100.0 100.0 0.240 0.240 0.000 6 2 no 0.000 0 0
1 19 VAL QG 1 no 100.0 100.0 14.110 14.110 0.000 35 4 no 0.002 0 0
1 21 TYR QB 26 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 23 VAL QG 2 no 100.0 100.0 22.144 22.148 0.004 34 8 no 0.056 0 0
1 25 GLY QA 36 no 100.0 100.0 1.114 1.114 0.000 4 1 no 0.000 0 0
1 29 TRP QB 18 no 100.0 100.0 1.916 1.916 0.000 11 3 no 0.000 0 0
1 33 LEU QB 12 no 100.0 0.0 0.000 0.000 0.000 13 3 no 0.000 0 0
1 33 LEU QD 5 no 100.0 100.0 3.551 3.551 0.000 24 6 no 0.005 0 0
1 35 LEU QB 17 no 100.0 100.0 0.738 0.739 0.000 11 3 no 0.009 0 0
1 39 GLN QB 10 no 100.0 100.0 1.853 1.853 0.000 15 4 no 0.001 0 0
1 45 TRP QB 34 no 100.0 100.0 1.223 1.223 0.000 5 0 no 0.000 0 0
1 48 ASN QB 33 no 100.0 100.0 0.149 0.149 0.000 5 0 no 0.000 0 0
1 49 VAL QG 8 no 100.0 100.0 11.516 11.516 0.000 21 8 no 0.001 0 0
1 56 ARG QB 19 no 100.0 99.9 0.081 0.081 0.000 11 5 no 0.009 0 0
1 58 VAL QG 3 no 100.0 100.0 20.565 20.565 0.000 32 9 no 0.001 0 0
1 60 PRO QB 24 no 100.0 100.0 2.618 2.618 0.000 8 1 no 0.000 0 0
1 60 PRO QG 25 no 100.0 100.0 2.386 2.386 0.000 7 1 no 0.000 0 0
1 61 ASN QB 32 no 100.0 100.0 0.282 0.282 0.000 5 0 no 0.000 0 0
1 62 GLY QA 31 no 100.0 100.0 0.091 0.091 0.000 5 0 no 0.000 0 0
1 65 ASN QB 13 no 100.0 100.0 0.572 0.572 0.000 12 4 no 0.000 0 0
1 67 PHE QB 28 no 100.0 100.0 0.791 0.791 0.000 7 3 no 0.000 0 0
1 68 GLY QA 23 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 71 VAL QG 4 no 100.0 100.0 8.369 8.369 0.000 28 7 no 0.001 0 0
1 72 MET QB 16 no 100.0 100.0 1.149 1.149 0.000 11 3 no 0.000 0 0
1 73 LYS QB 11 no 100.0 100.0 0.103 0.103 0.000 13 1 no 0.000 0 0
1 74 ASN QB 14 no 100.0 100.0 0.000 0.000 0.000 11 1 no 0.000 0 0
1 75 GLY QA 29 no 100.0 59.8 0.047 0.078 0.031 6 2 no 0.177 0 0
1 80 PRO QD 7 no 100.0 100.0 3.388 3.388 0.000 21 8 no 0.000 0 0
stop_
save_
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