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 |
|
|
571095 |
2mhy   |
19660 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mhy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 49
_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 0.020
_Stereo_assign_list.Total_e_high_states 79.476
_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 LEU QD 19 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.048 0 0
1 2 GLN QB 6 no 100.0 99.8 0.735 0.736 0.001 14 6 no 0.124 0 0
1 2 GLN QE 4 no 100.0 99.9 0.411 0.411 0.000 20 8 no 0.048 0 0
1 3 CYS QB 11 no 100.0 100.0 2.812 2.813 0.001 10 1 no 0.066 0 0
1 4 ASN QB 20 no 100.0 100.0 2.572 2.572 0.000 8 2 no 0.000 0 0
1 4 ASN QD 2 no 100.0 100.0 1.953 1.953 0.000 26 10 no 0.038 0 0
1 6 LEU QB 18 no 100.0 100.0 0.443 0.443 0.000 8 0 no 0.000 0 0
1 7 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 13 CYS QB 25 no 100.0 100.0 0.346 0.346 0.000 5 0 no 0.014 0 0
1 14 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ILE QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 18 TYR QB 30 no 100.0 100.0 3.534 3.534 0.000 3 1 no 0.015 0 0
1 19 ASN QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ASN QD 13 no 100.0 100.0 1.383 1.383 0.000 10 4 no 0.021 0 0
1 20 VAL QG 3 no 100.0 100.0 13.070 13.070 0.000 25 10 no 0.018 0 0
1 21 CYS QB 10 no 100.0 99.9 1.969 1.970 0.001 10 0 no 0.067 0 0
1 23 HIS QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 TYR QB 14 no 100.0 100.0 2.171 2.172 0.000 9 0 no 0.022 0 0
1 26 SER QB 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 28 ASP QB 24 no 100.0 100.0 0.294 0.294 0.000 5 0 no 0.000 0 0
1 30 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 TYR QB 23 no 100.0 100.0 1.742 1.742 0.000 5 0 no 0.000 0 0
1 32 LYS QB 8 no 100.0 100.0 7.666 7.667 0.000 11 3 no 0.045 0 0
1 34 CYS QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLY QA 22 no 100.0 100.0 0.766 0.766 0.000 6 1 no 0.000 0 0
1 36 ILE QG 16 no 100.0 100.0 4.481 4.483 0.001 8 0 no 0.059 0 0
1 37 GLN QB 48 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.018 0 0
1 37 GLN QE 5 no 100.0 99.9 3.070 3.072 0.002 16 10 no 0.115 0 0
1 40 CYS QB 12 no 100.0 99.8 1.823 1.827 0.004 10 4 no 0.152 0 0
1 41 GLU QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 42 ASP QB 26 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.124 0 0
1 48 VAL QG 35 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.090 0 0
1 49 LEU QD 34 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.238 0 0
1 50 CYS QB 9 no 100.0 100.0 1.360 1.361 0.001 11 6 no 0.070 0 0
1 51 CYS QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 PRO QD 21 no 100.0 100.0 0.984 0.984 0.000 7 0 no 0.000 0 0
1 52 PRO QG 49 no 100.0 100.0 1.292 1.292 0.000 1 0 no 0.000 0 0
1 53 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 55 LEU QB 7 no 100.0 100.0 2.783 2.783 0.000 14 8 no 0.016 0 0
1 55 LEU QD 1 no 100.0 100.0 18.020 18.020 0.000 33 14 no 0.028 0 0
1 56 CYS QB 15 no 100.0 100.0 3.775 3.776 0.000 8 0 no 0.057 0 0
1 57 ASN QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ASN QD 47 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
stop_
save_
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