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 |
|
|
434995 |
2jya   |
15585 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jya
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 70
_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 0.289
_Stereo_assign_list.Total_e_high_states 39.214
_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 4 MET QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 4 MET QG 50 no 100.0 0.0 0.000 0.022 0.022 6 2 no 0.290 0 0
1 5 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 LYS QD 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 8 ILE QG 6 no 100.0 99.2 2.198 2.217 0.018 20 4 no 0.191 0 0
1 9 TYR QB 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 10 ARG QB 15 no 80.0 99.6 0.115 0.115 0.000 16 11 no 0.057 0 0
1 10 ARG QD 28 no 100.0 0.0 0.000 0.021 0.021 12 4 no 0.304 0 0
1 10 ARG QG 29 no 100.0 0.0 0.000 0.020 0.020 12 8 no 0.331 0 0
1 11 PRO QB 49 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.140 0 0
1 11 PRO QD 4 no 100.0 100.0 0.308 0.308 0.000 22 9 no 0.038 0 0
1 11 PRO QG 24 no 100.0 99.8 0.760 0.762 0.001 14 4 no 0.106 0 0
1 13 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ASN QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 VAL QG 14 no 100.0 0.0 0.000 0.021 0.021 16 4 no 0.331 0 0
1 26 TRP QB 8 no 100.0 99.6 0.718 0.721 0.003 17 1 no 0.139 0 0
1 27 VAL QG 1 no 100.0 100.0 21.707 21.714 0.007 46 13 no 0.204 0 0
1 28 LEU QB 19 no 100.0 99.9 0.945 0.946 0.001 15 5 no 0.075 0 0
1 28 LEU QD 12 no 0.0 0.0 0.000 0.004 0.004 16 2 no 0.137 0 0
1 29 GLU QB 23 no 100.0 97.3 0.296 0.304 0.008 14 4 no 0.204 0 0
1 30 PHE QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 GLU QB 35 no 100.0 99.9 1.301 1.303 0.002 10 2 no 0.150 0 0
1 34 VAL QG 42 no 100.0 99.9 1.418 1.420 0.002 7 2 no 0.126 0 0
1 35 PRO QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 35 PRO QD 40 no 90.0 91.1 0.004 0.004 0.000 8 2 no 0.220 0 0
1 36 ARG QB 54 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.114 0 0
1 38 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 ASP QB 33 no 80.0 95.2 0.616 0.647 0.031 10 0 no 0.324 0 0
1 40 PRO QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 MET QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 MET QG 52 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.121 0 0
1 50 MET QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 MET QG 63 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.323 0 0
1 52 GLN QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 GLN QB 44 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.140 0 0
1 53 GLN QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LYS QB 13 no 100.0 99.3 0.592 0.596 0.004 16 4 no 0.204 0 0
1 56 LEU QB 10 no 100.0 100.0 0.149 0.149 0.000 17 6 no 0.000 0 0
1 56 LEU QD 3 no 100.0 0.0 0.000 0.016 0.016 22 4 no 0.248 0 0
1 58 PHE QB 32 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.022 0 0
1 59 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 61 GLN QB 26 no 100.0 100.0 0.562 0.563 0.000 13 1 no 0.045 0 0
1 61 GLN QE 59 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 61 GLN QG 70 no 100.0 0.0 0.000 0.002 0.002 2 2 no 0.155 0 0
1 62 GLU QB 41 no 100.0 100.0 0.236 0.236 0.000 7 0 no 0.000 0 0
1 62 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 GLN QE 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.057 0 0
1 65 GLU QB 7 no 60.0 95.3 0.054 0.056 0.003 18 6 no 0.169 0 0
1 65 GLU QG 5 no 100.0 98.1 0.474 0.483 0.009 20 1 no 0.249 0 0
1 67 TYR QB 30 no 100.0 100.0 0.918 0.918 0.000 11 0 no 0.056 0 0
1 69 GLN QE 27 no 90.0 97.2 0.056 0.058 0.002 13 5 no 0.181 0 0
1 69 GLN QG 20 no 95.0 100.0 0.565 0.565 0.000 14 1 no 0.000 0 0
1 70 ARG QB 16 no 100.0 99.9 0.002 0.002 0.000 15 0 no 0.129 0 0
1 71 LYS QB 9 no 95.0 99.8 0.145 0.145 0.000 17 4 no 0.055 0 0
1 71 LYS QE 34 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.038 0 0
1 72 GLY QA 58 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 74 GLU QB 31 no 100.0 98.6 2.166 2.196 0.030 10 0 no 0.242 0 0
1 74 GLU QG 36 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.183 0 0
1 75 TYR QB 21 no 100.0 100.0 0.309 0.309 0.000 14 3 no 0.000 0 0
1 76 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.004 0 0
1 79 LEU QB 11 no 100.0 99.9 1.334 1.335 0.001 17 8 no 0.087 0 0
1 79 LEU QD 25 no 0.0 0.0 0.000 0.018 0.018 14 6 no 0.274 0 0
1 80 PRO QB 18 no 85.0 99.0 0.461 0.465 0.004 15 4 no 0.225 0 0
1 80 PRO QD 2 no 75.0 83.1 0.098 0.118 0.020 26 10 no 0.274 0 0
1 80 PRO QG 17 no 100.0 99.7 0.417 0.418 0.001 15 4 no 0.087 0 0
1 82 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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