NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
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466342 |
2rqh   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rqh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 87
_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 0.062
_Stereo_assign_list.Total_e_high_states 211.469
_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 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 PHE QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 VAL QG 35 no 100.0 0.0 0.000 0.009 0.009 8 4 no 0.209 0 0
1 6 PRO QB 73 no 5.0 100.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 6 PRO QD 36 no 100.0 100.0 0.002 0.002 0.000 8 8 no 0.117 0 0
1 7 ASN QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 8 VAL QG 2 no 100.0 99.9 2.270 2.273 0.002 34 15 no 0.102 0 0
1 12 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 12 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 13 PHE QB 31 no 100.0 100.0 2.889 2.890 0.001 8 0 no 0.049 0 0
1 14 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 PHE QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LEU QB 67 no 95.0 99.9 1.328 1.329 0.001 4 0 no 0.166 0 0
1 18 LEU QD 43 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.077 0 0
2 3 GLU QB 79 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.168 0 0
2 4 PRO QB 66 no 100.0 100.0 0.242 0.242 0.000 4 0 no 0.034 0 0
2 4 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.034 0 0
2 4 PRO QG 87 no 100.0 100.0 0.373 0.373 0.000 1 0 no 0.008 0 0
2 5 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.062 0 0
2 5 LEU QD 6 no 100.0 0.0 0.000 0.001 0.001 20 12 no 0.124 0 0
2 9 MET QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
2 10 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
2 14 PRO QD 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 15 PRO QD 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 17 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
2 17 GLU QG 62 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.301 0 0
2 18 GLN QB 48 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 18 GLN QE 61 no 100.0 100.0 2.630 2.630 0.000 4 0 no 0.025 0 0
2 19 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 20 GLN QB 78 no 20.0 86.6 0.014 0.016 0.002 2 0 no 0.081 0 0
2 21 MET QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 21 MET QG 29 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.152 0 0
2 22 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
2 22 LEU QD 10 no 100.0 100.0 8.344 8.344 0.000 15 7 no 0.020 0 0
2 23 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 24 GLU QB 86 no 100.0 100.0 0.544 0.544 0.000 1 0 no 0.009 0 0
2 24 GLU QG 51 no 50.0 100.0 0.177 0.177 0.000 5 0 no 0.026 0 0
2 25 ARG QB 34 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.124 0 0
2 25 ARG QD 25 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.167 0 0
2 25 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 26 LEU QB 50 no 100.0 100.0 1.883 1.883 0.000 5 0 no 0.000 0 0
2 26 LEU QD 11 no 100.0 100.0 7.642 7.642 0.000 14 5 no 0.015 0 0
2 28 PRO QB 85 no 100.0 100.0 0.912 0.912 0.000 2 1 no 0.006 0 0
2 29 LEU QB 15 no 100.0 100.0 1.568 1.569 0.000 13 7 no 0.034 0 0
2 29 LEU QD 21 no 100.0 100.0 5.940 5.940 0.000 11 6 no 0.014 0 0
2 30 ILE QG 72 no 100.0 100.0 0.471 0.471 0.000 3 1 no 0.001 0 0
2 31 GLN QB 27 no 100.0 100.0 0.536 0.536 0.000 9 1 no 0.034 0 0
2 33 MET QB 24 no 100.0 100.0 0.363 0.363 0.000 10 2 no 0.004 0 0
2 33 MET QG 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0
2 34 HIS QB 13 no 100.0 100.0 0.652 0.652 0.000 13 4 no 0.021 0 0
2 35 PRO QB 52 no 100.0 100.0 4.021 4.021 0.000 5 1 no 0.034 0 0
2 35 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 37 LEU QB 20 no 100.0 100.0 6.332 6.332 0.000 11 5 no 0.025 0 0
2 37 LEU QD 16 no 100.0 100.0 6.622 6.625 0.003 12 5 no 0.060 0 0
2 43 GLY QA 71 no 100.0 100.0 0.972 0.972 0.000 3 1 no 0.000 0 0
2 45 LEU QB 23 no 100.0 100.0 2.142 2.143 0.000 10 2 no 0.082 0 0
2 45 LEU QD 9 no 100.0 99.9 2.968 2.970 0.002 16 3 no 0.078 0 0
2 46 LEU QD 22 no 100.0 100.0 6.722 6.722 0.000 10 2 no 0.025 0 0
2 47 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 49 ASP QB 18 no 100.0 100.0 2.537 2.537 0.000 11 1 no 0.024 0 0
2 50 ASN QB 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 50 ASN QD 26 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
2 53 LEU QB 19 no 100.0 100.0 4.893 4.893 0.000 11 3 no 0.024 0 0
2 53 LEU QD 5 no 100.0 100.0 19.825 19.825 0.000 23 7 no 0.022 0 0
2 54 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 54 LEU QD 12 no 100.0 100.0 1.580 1.580 0.000 13 2 no 0.011 0 0
2 55 HIS QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 56 MET QB 69 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.047 0 0
2 57 LEU QB 38 no 100.0 100.0 0.325 0.325 0.000 7 4 no 0.005 0 0
2 57 LEU QD 7 no 100.0 100.0 4.644 4.644 0.000 17 4 no 0.025 0 0
2 59 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 60 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 60 PRO QG 70 no 100.0 100.0 0.713 0.713 0.000 3 0 no 0.000 0 0
2 63 LEU QB 32 no 100.0 100.0 1.743 1.743 0.000 8 2 no 0.010 0 0
2 63 LEU QD 14 no 100.0 100.0 8.648 8.648 0.000 13 5 no 0.047 0 0
2 67 VAL QG 3 no 100.0 100.0 15.861 15.862 0.001 29 6 no 0.052 0 0
2 68 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 69 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 71 VAL QG 4 no 100.0 100.0 47.985 47.986 0.001 26 7 no 0.073 0 0
2 73 VAL QG 1 no 100.0 99.9 13.205 13.218 0.012 44 13 no 0.209 0 0
2 74 LEU QB 53 no 100.0 100.0 0.629 0.629 0.000 5 2 no 0.040 0 0
2 74 LEU QD 8 no 100.0 100.0 18.239 18.241 0.002 17 9 no 0.074 0 0
2 75 GLN QE 37 no 100.0 100.0 1.986 1.987 0.000 7 3 no 0.039 0 0
2 75 GLN QG 45 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.073 0 0
2 77 HIS QB 17 no 25.0 99.7 0.035 0.035 0.000 12 6 no 0.025 0 0
2 80 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 81 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
stop_
save_
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