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 |
|
|
565023 |
2m3h   |
18963 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m3h
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 65
_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 0.040
_Stereo_assign_list.Total_e_high_states 145.212
_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 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 MET QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 MET QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 4 ASP QB 17 no 100.0 100.0 2.161 2.161 0.000 13 3 no 0.004 0 0
1 5 PRO QD 36 no 100.0 100.0 1.141 1.141 0.000 8 3 no 0.000 0 0
1 5 PRO QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ASN QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 LEU QB 37 no 100.0 100.0 0.826 0.826 0.000 7 2 no 0.000 0 0
1 8 LEU QD 2 no 100.0 100.0 25.788 25.789 0.001 31 8 no 0.038 0 0
1 9 TYR QB 39 no 100.0 100.0 1.843 1.843 0.000 5 0 no 0.021 0 0
1 10 CYS QB 13 no 100.0 100.0 3.486 3.487 0.001 14 1 no 0.036 0 0
1 11 ILE QG 23 no 100.0 100.0 1.705 1.705 0.000 11 1 no 0.016 0 0
1 12 CYS QB 26 no 100.0 100.0 0.440 0.440 0.000 9 0 no 0.008 0 0
1 13 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 13 ARG QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ARG QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLN QB 29 no 100.0 100.0 3.690 3.690 0.000 9 5 no 0.000 0 0
1 14 GLN QE 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 PRO QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 PRO QD 20 no 100.0 99.9 1.858 1.861 0.002 12 5 no 0.068 0 0
1 15 PRO QG 35 no 100.0 100.0 0.761 0.762 0.000 8 2 no 0.012 0 0
1 16 HIS QB 14 no 100.0 99.2 1.249 1.259 0.010 14 3 no 0.089 0 0
1 17 ASN QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ARG QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 PHE QB 33 no 100.0 100.0 0.564 0.564 0.000 8 0 no 0.004 0 0
1 21 MET QB 19 no 100.0 100.0 3.348 3.349 0.001 12 1 no 0.039 0 0
1 21 MET QG 10 no 100.0 100.0 0.623 0.624 0.000 16 2 no 0.035 0 0
1 22 ILE QG 12 no 100.0 99.5 0.523 0.526 0.003 14 0 no 0.072 0 0
1 23 CYS QB 15 no 100.0 100.0 6.303 6.303 0.000 13 0 no 0.023 0 0
1 24 CYS QB 4 no 100.0 99.9 6.924 6.931 0.007 21 4 no 0.067 0 0
1 25 ASP QB 27 no 100.0 100.0 3.808 3.810 0.002 9 1 no 0.040 0 0
1 26 ARG QB 16 no 100.0 100.0 0.408 0.408 0.000 13 2 no 0.013 0 0
1 26 ARG QD 34 no 0.0 0.0 0.000 0.000 0.000 8 2 no 0.013 0 0
1 28 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLU QB 22 no 100.0 99.9 5.112 5.115 0.003 11 0 no 0.083 0 0
1 31 PHE QB 9 no 100.0 100.0 7.321 7.321 0.001 17 5 no 0.035 0 0
1 32 HIS QB 32 no 100.0 100.0 3.172 3.172 0.000 8 0 no 0.030 0 0
1 33 GLY QA 6 no 100.0 100.0 2.766 2.766 0.001 19 2 no 0.032 0 0
1 34 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 CYS QB 8 no 100.0 100.0 0.967 0.967 0.000 17 5 no 0.005 0 0
1 36 VAL QG 1 no 100.0 100.0 25.238 25.238 0.000 33 12 no 0.017 0 0
1 37 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 SER QB 44 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.087 0 0
1 40 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 ARG QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 ARG QD 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ARG QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 GLY QA 5 no 100.0 100.0 5.431 5.431 0.000 19 0 no 0.021 0 0
1 44 ARG QB 31 no 100.0 100.0 2.063 2.063 0.000 8 0 no 0.009 0 0
1 45 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 46 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 46 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 49 ASN QB 24 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.022 0 0
1 49 ASN QD 18 no 100.0 100.0 0.848 0.848 0.000 13 4 no 0.000 0 0
1 51 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ILE QG 11 no 100.0 100.0 1.549 1.549 0.000 15 1 no 0.010 0 0
1 55 CYS QB 3 no 100.0 100.0 10.788 10.793 0.004 22 10 no 0.067 0 0
1 56 PRO QB 65 no 100.0 100.0 1.036 1.036 0.000 2 1 no 0.000 0 0
1 56 PRO QD 7 no 100.0 100.0 4.821 4.822 0.001 19 7 no 0.047 0 0
1 57 ASN QB 25 no 100.0 100.0 1.283 1.283 0.000 10 4 no 0.000 0 0
1 57 ASN QD 28 no 100.0 100.0 4.256 4.257 0.002 9 4 no 0.045 0 0
1 58 CYS QB 21 no 100.0 100.0 1.073 1.073 0.000 11 0 no 0.000 0 0
1 60 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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