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 |
|
|
598467 |
2n40   |
25663 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n40
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 89
_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 0.543
_Stereo_assign_list.Total_e_high_states 9.996
_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 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 VAL QG 12 no 100.0 0.0 0.000 0.010 0.010 12 2 no 0.290 0 0
1 3 TYR QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 HIS QB 41 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.072 0 0
1 5 ARG QD 20 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.060 0 0
1 6 GLU QG 64 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.157 0 0
1 8 ARG QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 ARG QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 SER QB 19 no 45.0 99.5 0.377 0.379 0.002 10 0 no 0.143 0 0
1 10 GLY QA 24 no 10.0 97.3 0.031 0.032 0.001 9 0 no 0.131 0 0
1 11 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LYS QD 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LYS QG 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 13 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QD 83 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.101 0 0
1 14 LEU QB 16 no 85.0 93.0 0.446 0.479 0.034 11 0 no 0.386 0 0
1 14 LEU QD 30 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.090 0 0
1 16 TYR QB 39 no 35.0 90.1 0.137 0.152 0.015 7 3 no 0.269 0 0
1 18 GLU QB 15 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 18 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 VAL QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 23 CYS QB 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 24 GLU QB 42 no 60.0 82.8 0.226 0.273 0.047 6 1 no 0.468 0 0
1 24 GLU QG 5 no 65.0 98.5 0.842 0.855 0.013 13 0 no 0.183 0 0
1 25 PHE QB 8 no 15.0 51.0 0.010 0.020 0.010 13 3 no 0.390 0 0
1 26 GLU QB 45 no 100.0 100.0 0.000 0.000 0.000 6 2 no 0.051 0 0
1 26 GLU QG 18 no 35.0 99.9 0.207 0.207 0.000 11 2 no 0.059 0 0
1 27 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLY QA 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 HIS QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.067 0 0
1 33 TYR QB 44 no 0.0 0.0 0.000 0.006 0.006 6 2 no 0.190 0 0
1 34 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 LYS QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 GLN QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLN QE 38 no 40.0 98.8 0.233 0.236 0.003 7 0 no 0.171 0 0
1 35 GLN QG 37 no 10.0 95.3 0.038 0.040 0.002 7 0 no 0.172 0 0
1 36 LEU QB 21 no 95.0 67.0 0.096 0.143 0.047 10 4 no 0.491 0 0
1 36 LEU QD 1 no 100.0 100.0 1.203 1.203 0.000 24 9 no 0.000 0 0
1 37 GLU QB 36 no 90.0 100.0 1.115 1.115 0.000 7 0 no 0.059 0 0
1 37 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 40 ARG QB 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 40 ARG QG 57 no 15.0 100.0 0.010 0.010 0.000 4 0 no 0.000 0 0
1 41 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 41 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 GLY QA 14 no 85.0 28.8 0.004 0.014 0.010 12 5 no 0.257 0 0
1 44 PHE QB 11 no 100.0 100.0 0.034 0.034 0.000 12 2 no 0.265 0 0
1 45 HIS QB 66 no 100.0 0.0 0.000 0.013 0.013 4 2 no 0.257 0 0
1 46 VAL QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 GLY QA 3 no 100.0 0.0 0.000 0.000 0.000 15 2 no 0.000 0 0
1 51 TRP QB 10 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.139 0 0
1 52 MET QB 17 no 95.0 29.4 0.015 0.051 0.036 11 1 no 0.377 0 0
1 52 MET QG 43 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 54 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ARG QB 7 no 30.0 21.0 0.045 0.215 0.170 13 3 no 0.879 0 3
1 56 ARG QD 23 no 100.0 99.1 1.228 1.239 0.011 9 0 no 0.239 0 0
1 57 VAL QG 2 no 100.0 0.0 0.000 0.001 0.001 20 8 no 0.102 0 0
1 58 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 TYR QB 52 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.256 0 0
1 62 VAL QG 33 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.136 0 0
1 63 LYS QE 75 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.293 0 0
1 64 PRO QD 26 no 35.0 88.5 0.150 0.169 0.019 8 0 no 0.323 0 0
1 68 CYS QB 51 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.249 0 0
1 71 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ASP QB 25 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.198 0 0
1 79 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 81 ARG QD 13 no 100.0 0.0 0.000 0.008 0.008 12 4 no 0.254 0 0
1 81 ARG QG 50 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.195 0 0
1 82 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ASN QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ASN QD 32 no 30.0 98.4 0.317 0.322 0.005 8 1 no 0.199 0 0
1 84 ARG QB 89 no 80.0 99.1 2.135 2.153 0.019 2 1 no 0.474 0 0
1 84 ARG QD 70 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.123 0 0
1 86 GLU QB 9 no 35.0 98.3 0.469 0.477 0.008 12 1 no 0.172 0 0
1 87 ARG QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 ARG QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 TRP QB 22 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 89 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 TYR QB 6 no 5.0 31.6 0.001 0.002 0.001 13 2 no 0.100 0 0
1 92 CYS QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 TYR QB 4 no 35.0 89.2 0.087 0.098 0.011 14 2 no 0.290 0 0
1 95 PRO QD 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 PRO QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 HIS QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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