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 |
|
|
567322 |
2mcq   |
19449 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mcq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 79
_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 10
_Stereo_assign_list.Total_e_low_states 0.036
_Stereo_assign_list.Total_e_high_states 123.662
_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 ILE QG 32 no 100.0 100.0 1.519 1.519 0.000 8 0 no 0.000 0 0
1 4 SER QB 16 no 100.0 100.0 2.196 2.196 0.000 12 2 no 0.005 0 0
1 6 GLU QB 38 no 100.0 100.0 1.297 1.297 0.000 7 0 no 0.000 0 0
1 7 GLU QB 18 no 100.0 100.0 0.913 0.913 0.000 11 2 no 0.008 0 0
1 8 LEU QB 44 no 100.0 100.0 1.012 1.012 0.000 6 0 no 0.000 0 0
1 8 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.003 0 0
1 9 GLU QB 28 no 100.0 100.0 0.468 0.468 0.000 9 0 no 0.000 0 0
1 9 GLU QG 54 no 100.0 100.0 0.943 0.943 0.000 5 0 no 0.003 0 0
1 11 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 LEU QB 14 no 100.0 100.0 0.816 0.816 0.000 13 2 no 0.007 0 0
1 12 LEU QD 7 no 100.0 100.0 16.335 16.335 0.000 17 1 no 0.003 0 0
1 13 LYS QB 37 no 100.0 100.0 0.543 0.543 0.000 7 0 no 0.000 0 0
1 13 LYS QG 23 no 100.0 100.0 4.689 4.689 0.000 10 0 no 0.020 0 0
1 14 LYS QB 40 no 100.0 100.0 2.212 2.212 0.000 7 2 no 0.012 0 0
1 14 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.011 0 0
1 16 PHE QB 27 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.083 0 0
1 17 PRO QB 55 no 100.0 99.6 3.756 3.770 0.014 5 2 no 0.187 0 0
1 17 PRO QD 50 no 100.0 100.0 2.540 2.540 0.000 6 3 no 0.028 0 0
1 18 SER QB 47 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.040 0 0
1 19 SER QB 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 20 VAL QG 11 no 100.0 100.0 10.333 10.333 0.000 14 0 no 0.014 0 0
1 21 ILE QG 45 no 100.0 100.0 0.953 0.953 0.000 6 1 no 0.000 0 0
1 22 LYS QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 23 ILE QG 66 no 100.0 100.0 1.147 1.147 0.000 4 1 no 0.004 0 0
1 25 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 LEU QD 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.001 0 0
1 29 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 HIS QB 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 33 TYR QB 5 no 100.0 100.0 3.372 3.372 0.000 18 5 no 0.015 0 0
1 35 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.038 0 0
1 38 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 GLN QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 GLN QE 10 no 100.0 100.0 8.164 8.165 0.001 15 3 no 0.028 0 0
1 41 GLN QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 42 PHE QB 67 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.009 0 0
1 43 ASN QB 24 no 100.0 100.0 3.866 3.866 0.000 10 2 no 0.005 0 0
1 43 ASN QD 46 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.003 0 0
1 44 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LEU QB 1 no 100.0 100.0 2.793 2.793 0.000 25 13 no 0.011 0 0
1 45 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.025 0 0
1 46 SER QB 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 47 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 LEU QD 13 no 100.0 100.0 5.768 5.768 0.000 13 2 no 0.000 0 0
1 48 ILE QG 53 no 100.0 100.0 0.630 0.630 0.000 5 0 no 0.000 0 0
1 49 ASN QB 3 no 100.0 100.0 0.535 0.535 0.000 22 10 no 0.010 0 0
1 49 ASN QD 68 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 50 GLN QB 12 no 100.0 100.0 2.394 2.394 0.000 13 1 no 0.002 0 0
1 50 GLN QE 6 no 100.0 100.0 1.643 1.643 0.000 18 8 no 0.008 0 0
1 50 GLN QG 4 no 100.0 100.0 3.271 3.271 0.000 19 8 no 0.012 0 0
1 51 HIS QB 22 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.024 0 0
1 53 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 53 LEU QD 39 no 100.0 100.0 3.587 3.587 0.000 7 2 no 0.023 0 0
1 54 VAL QG 2 no 100.0 100.0 11.597 11.597 0.000 22 2 no 0.030 0 0
1 55 LYS QB 49 no 100.0 100.0 2.332 2.332 0.000 6 3 no 0.000 0 0
1 55 LYS QD 79 no 100.0 100.0 0.826 0.826 0.000 1 0 no 0.000 0 0
1 55 LYS QE 33 no 100.0 100.0 2.847 2.847 0.000 8 1 no 0.010 0 0
1 55 LYS QG 52 no 100.0 100.0 0.917 0.917 0.000 5 0 no 0.000 0 0
1 56 ASN QB 8 no 100.0 100.0 6.330 6.331 0.001 16 2 no 0.039 0 0
1 56 ASN QD 9 no 100.0 99.7 1.759 1.764 0.005 16 4 no 0.106 0 0
1 58 LEU QB 42 no 100.0 100.0 0.676 0.676 0.000 6 0 no 0.003 0 0
1 58 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 60 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 60 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ILE QG 72 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.116 0 0
1 62 LEU QB 57 no 100.0 99.9 0.989 0.991 0.001 4 0 no 0.104 0 0
1 62 LEU QD 41 no 0.0 0.0 0.000 0.008 0.008 6 0 no 0.233 0 0
1 63 ASN QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ASN QD 21 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.051 0 0
1 64 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 66 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 71 ILE QG 20 no 100.0 100.0 3.107 3.107 0.000 10 0 no 0.011 0 0
1 72 LYS QB 36 no 100.0 100.0 1.782 1.782 0.000 7 0 no 0.010 0 0
1 72 LYS QG 19 no 100.0 100.0 1.784 1.784 0.000 10 0 no 0.014 0 0
1 74 ILE QG 35 no 100.0 100.0 0.984 0.984 0.000 7 0 no 0.000 0 0
1 75 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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