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 |
|
|
416538 |
2dju   |
10260 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dju
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 98
_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 0.001
_Stereo_assign_list.Total_e_high_states 226.854
_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 7 GLY QA 34 no 100.0 100.0 0.646 0.646 0.000 14 9 no 0.001 0 0
1 8 PRO QB 11 no 100.0 100.0 0.946 0.946 0.000 25 14 no 0.003 0 0
1 8 PRO QD 10 no 100.0 100.0 1.730 1.730 0.000 25 9 no 0.005 0 0
1 8 PRO QG 7 no 100.0 100.0 2.358 2.358 0.000 27 14 no 0.003 0 0
1 9 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.004 0 0
1 9 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 10 PRO QB 43 no 100.0 100.0 2.450 2.450 0.000 11 2 no 0.000 0 0
1 10 PRO QD 32 no 100.0 100.0 1.488 1.488 0.000 14 4 no 0.010 0 0
1 10 PRO QG 97 no 100.0 100.0 1.190 1.190 0.000 2 0 no 0.000 0 0
1 11 PRO QB 27 no 100.0 100.0 0.334 0.334 0.000 16 9 no 0.003 0 0
1 11 PRO QD 83 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 11 PRO QG 26 no 100.0 100.0 1.304 1.304 0.000 16 7 no 0.004 0 0
1 12 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 13 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 14 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.014 0 0
1 14 LEU QD 3 no 100.0 100.0 30.434 30.434 0.000 43 16 no 0.001 0 0
1 15 VAL QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 VAL QG 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0
1 23 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 22 0 no 0.003 0 0
1 26 LEU QD 2 no 100.0 100.0 33.809 33.809 0.000 46 10 no 0.003 0 0
1 28 TRP QB 18 no 100.0 100.0 2.385 2.385 0.000 21 6 no 0.000 0 0
1 29 ASP QB 35 no 100.0 100.0 0.723 0.723 0.000 13 2 no 0.021 0 0
1 30 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 32 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 32 ASN QD 41 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 34 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 PRO QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 PRO QD 59 no 100.0 100.0 0.763 0.763 0.000 7 0 no 0.001 0 0
1 36 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 24 16 no 0.003 0 0
1 38 TYR QB 38 no 100.0 100.0 0.353 0.353 0.000 12 1 no 0.000 0 0
1 39 TYR QB 9 no 100.0 100.0 1.426 1.426 0.000 26 9 no 0.000 0 0
1 39 TYR QD 85 no 100.0 100.0 8.665 8.665 0.000 3 2 no 0.000 0 0
1 40 GLY QA 22 no 100.0 100.0 3.834 3.834 0.000 17 2 no 0.002 0 0
1 41 ILE QG 24 no 100.0 100.0 0.861 0.861 0.000 17 7 no 0.000 0 0
1 42 GLN QE 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.003 0 0
1 42 GLN QG 56 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.079 0 0
1 43 TYR QB 28 no 100.0 100.0 1.737 1.737 0.000 15 0 no 0.012 0 0
1 44 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 44 ARG QD 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 44 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 49 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 PRO QB 76 no 100.0 100.0 0.779 0.779 0.000 4 0 no 0.000 0 0
1 51 PRO QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 PHE QB 21 no 100.0 100.0 3.196 3.196 0.000 17 2 no 0.006 0 0
1 53 GLN QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 GLN QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 55 VAL QG 8 no 100.0 100.0 14.677 14.677 0.000 26 0 no 0.000 0 0
1 57 GLY QA 60 no 100.0 100.0 1.035 1.035 0.000 7 1 no 0.008 0 0
1 58 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 24 8 no 0.010 0 0
1 62 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 62 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 TYR QB 19 no 100.0 100.0 2.499 2.499 0.000 20 6 no 0.000 0 0
1 64 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 ILE QG 15 no 100.0 100.0 2.819 2.819 0.000 22 1 no 0.003 0 0
1 68 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 68 LEU QD 4 no 100.0 100.0 18.893 18.893 0.000 38 4 no 0.004 0 0
1 69 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 PRO QB 50 no 100.0 100.0 1.602 1.602 0.000 8 0 no 0.000 0 0
1 70 PRO QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 PRO QG 62 no 100.0 100.0 1.356 1.356 0.000 6 0 no 0.004 0 0
1 71 PHE QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.021 0 0
1 73 GLU QB 39 no 100.0 100.0 1.055 1.055 0.000 12 2 no 0.004 0 0
1 73 GLU QG 17 no 100.0 100.0 0.846 0.846 0.000 21 5 no 0.004 0 0
1 74 TYR QB 20 no 100.0 100.0 0.836 0.836 0.000 18 0 no 0.004 0 0
1 77 ARG QB 23 no 100.0 100.0 0.900 0.900 0.000 17 5 no 0.045 0 0
1 77 ARG QD 49 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.038 0 0
1 77 ARG QG 45 no 100.0 100.0 1.226 1.226 0.000 10 2 no 0.016 0 0
1 78 VAL QG 1 no 100.0 100.0 30.537 30.537 0.000 59 30 no 0.014 0 0
1 79 LEU QB 33 no 100.0 100.0 3.043 3.043 0.000 14 7 no 0.003 0 0
1 79 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 81 VAL QG 5 no 100.0 100.0 18.725 18.725 0.000 36 10 no 0.006 0 0
1 82 ASN QB 31 no 100.0 100.0 2.089 2.089 0.000 14 3 no 0.000 0 0
1 82 ASN QD 6 no 100.0 100.0 4.206 4.206 0.000 34 19 no 0.009 0 0
1 85 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 86 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.011 0 0
1 86 ARG QD 57 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 86 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 87 GLY QA 36 no 100.0 100.0 2.076 2.076 0.000 13 11 no 0.001 0 0
1 88 PRO QD 70 no 100.0 100.0 1.431 1.431 0.000 5 3 no 0.036 0 0
1 89 PRO QB 48 no 0.0 0.0 0.000 0.000 0.000 10 8 no 0.038 0 0
1 90 SER QB 16 no 100.0 100.0 4.072 4.072 0.000 22 13 no 0.003 0 0
1 91 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 93 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.004 0 0
1 94 ARG QB 42 no 100.0 100.0 0.587 0.587 0.000 11 1 no 0.020 0 0
1 94 ARG QG 29 no 100.0 100.0 2.304 2.305 0.000 15 2 no 0.020 0 0
1 96 ARG QB 40 no 100.0 100.0 3.031 3.031 0.000 12 3 no 0.003 0 0
1 96 ARG QG 25 no 100.0 100.0 5.210 5.210 0.000 16 3 no 0.006 0 0
1 98 GLY QA 37 no 100.0 100.0 0.390 0.390 0.000 12 0 no 0.019 0 0
1 99 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 99 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 100 GLN QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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