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 |
|
|
571057 |
2mfa   |
19542 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mfa
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 50
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 4.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.298
_Stereo_assign_list.Total_e_high_states 43.335
_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 27 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.129 0 0
1 2 LYS QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 CYS QB 10 no 100.0 99.9 3.665 3.668 0.004 10 3 no 0.126 0 0
1 4 PHE QB 8 no 100.0 0.0 0.000 0.013 0.013 12 6 no 0.291 0 0
1 5 GLN QB 37 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.103 0 0
1 5 GLN QE 20 no 100.0 94.5 1.241 1.312 0.072 8 3 no 0.330 0 0
1 6 HIS QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0
1 10 VAL QG 1 no 100.0 99.6 14.029 14.087 0.059 27 5 no 0.472 0 0
1 12 CYS QB 14 no 100.0 100.0 2.531 2.531 0.000 9 2 no 0.035 0 0
1 13 HIS QB 9 yes 95.0 72.5 0.582 0.803 0.221 10 0 no 0.479 0 0
1 15 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 16 MET QB 5 no 100.0 98.1 0.973 0.992 0.019 17 4 no 0.127 0 0
1 16 MET QG 2 no 95.0 88.0 4.426 5.030 0.604 24 4 yes 1.718 2 17
1 17 LYS QB 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.060 0 0
1 18 PHE QB 18 no 100.0 100.0 1.083 1.083 0.000 8 0 no 0.011 0 0
1 19 CYS QB 13 no 100.0 100.0 1.068 1.068 0.000 9 0 no 0.018 0 0
1 20 TYR QB 22 no 80.0 83.3 0.107 0.129 0.021 7 0 no 0.195 0 0
1 21 HIS QB 12 no 100.0 100.0 2.415 2.415 0.000 9 0 no 0.035 0 0
1 22 ASN QB 7 no 100.0 99.9 1.977 1.978 0.002 12 0 no 0.073 0 0
1 22 ASN QD 11 no 100.0 100.0 1.058 1.058 0.000 9 0 no 0.050 0 0
1 24 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 MET QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.062 0 0
1 25 MET QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 26 PRO QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 PHE QB 17 no 100.0 92.8 1.380 1.486 0.106 8 0 no 0.885 0 5
1 28 ARG QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLN QB 39 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.105 0 0
1 35 GLN QE 40 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 35 GLN QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 CYS QB 15 no 100.0 97.0 0.480 0.494 0.015 9 4 no 0.051 0 0
1 38 SER QB 16 no 100.0 0.0 0.000 0.059 0.059 8 0 no 0.535 0 3
1 39 SER QB 34 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.095 0 0
1 41 CYS QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 42 SER QB 25 no 100.0 0.0 0.000 0.012 0.012 6 0 no 0.261 0 0
1 43 GLU QG 24 no 0.0 0.0 0.000 0.794 0.794 6 0 yes 1.230 3 19
1 46 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ASN QB 21 no 100.0 0.0 0.000 0.247 0.247 8 4 no 0.951 0 7
1 47 ASN QD 29 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.102 0 0
1 48 LYS QG 32 no 0.0 0.0 0.000 0.011 0.011 4 0 no 0.263 0 0
1 53 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ARG QD 28 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 54 ARG QG 6 no 100.0 99.9 1.111 1.112 0.001 14 4 no 0.047 0 0
1 55 CYS QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 56 ASN QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 56 ASN QD 3 no 100.0 99.6 2.915 2.928 0.013 21 5 no 0.291 0 0
1 57 LYS QG 23 no 100.0 0.0 0.000 0.017 0.017 6 0 no 0.280 0 0
stop_
save_
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