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 |
|
|
570207 |
2mh4   |
19617 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mh4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 67
_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 0.027
_Stereo_assign_list.Total_e_high_states 9.406
_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 PRO QB 67 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LEU QD 66 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 SER QB 20 no 35.0 99.9 0.319 0.319 0.000 4 0 no 0.038 0 0
1 9 SER QB 36 no 10.0 100.0 0.026 0.026 0.000 3 0 no 0.000 0 0
1 10 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 14 ASN QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 SER QB 13 no 95.0 100.0 0.401 0.401 0.000 5 0 no 0.015 0 0
1 17 VAL QG 65 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLY QA 34 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 21 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 21 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 22 GLN QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLU QB 32 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 24 ASN QB 55 no 90.0 99.8 0.156 0.156 0.000 2 0 no 0.056 0 0
1 25 PHE QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 PHE QB 6 no 95.0 99.5 0.448 0.450 0.002 6 0 no 0.139 0 0
1 33 ASP QB 12 no 55.0 99.9 0.424 0.424 0.000 5 0 no 0.062 0 0
1 34 ASN QB 52 no 30.0 98.4 0.202 0.205 0.003 2 0 no 0.207 0 0
1 35 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 SER QB 31 no 45.0 99.7 0.071 0.072 0.000 3 0 no 0.066 0 0
1 38 ASP QB 11 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 41 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 42 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLN QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 47 SER QB 29 no 95.0 99.8 0.876 0.877 0.001 3 0 no 0.067 0 0
1 48 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ASN QB 28 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 51 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LEU QB 27 no 90.0 99.9 0.169 0.169 0.000 3 0 no 0.048 0 0
1 53 LEU QD 47 no 10.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 54 SER QB 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 SER QB 26 no 25.0 100.0 0.072 0.072 0.000 3 0 no 0.000 0 0
1 57 ASN QB 10 no 85.0 99.9 0.629 0.629 0.001 5 0 no 0.061 0 0
1 59 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 SER QB 16 no 70.0 96.9 0.354 0.365 0.011 4 0 no 0.196 0 0
1 62 HIS QB 44 no 90.0 99.6 0.754 0.756 0.003 2 0 no 0.150 0 0
1 63 GLY QA 9 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 64 LEU QB 1 no 90.0 99.7 0.842 0.844 0.002 7 0 no 0.151 0 0
1 64 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 66 SER QB 5 no 65.0 100.0 0.088 0.088 0.000 6 0 no 0.003 0 0
1 68 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LEU QD 61 no 10.0 97.1 0.001 0.001 0.000 1 0 no 0.024 0 0
1 69 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 GLN QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 GLN QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 GLY QA 8 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.005 0 0
1 72 ASN QB 4 no 85.0 100.0 0.271 0.271 0.000 6 0 no 0.002 0 0
1 73 VAL QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LYS QB 24 no 15.0 99.5 0.053 0.053 0.000 3 0 no 0.042 0 0
1 75 VAL QG 23 no 10.0 99.6 0.032 0.032 0.000 3 0 no 0.035 0 0
1 78 SER QB 3 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.091 0 0
1 81 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 GLN QB 15 no 85.0 100.0 0.403 0.403 0.000 4 0 no 0.022 0 0
1 84 GLY QA 2 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.048 0 0
1 85 SER QB 37 no 45.0 100.0 0.125 0.125 0.000 2 0 no 0.000 0 0
1 87 ASP QB 14 no 100.0 100.0 0.508 0.508 0.000 4 0 no 0.033 0 0
1 88 PHE QB 22 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 89 LYS QB 7 no 100.0 100.0 2.153 2.153 0.000 5 0 no 0.037 0 0
1 90 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 92 GLN QB 60 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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