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 |
|
|
478294 |
2kni   |
16468 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kni
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 52
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 15.4
_Stereo_assign_list.Model_count 25
_Stereo_assign_list.Total_e_low_states 9.604
_Stereo_assign_list.Total_e_high_states 282.632
_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 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 CYS QB 19 no 100.0 98.9 2.745 2.776 0.030 10 2 no 0.306 0 0
1 5 ILE QG 6 no 100.0 87.5 3.480 3.979 0.499 17 7 yes 0.552 0 25
1 6 PRO QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 PRO QD 8 no 100.0 99.3 4.064 4.094 0.030 16 6 no 0.309 0 0
1 6 PRO QG 24 no 100.0 100.0 5.957 5.958 0.001 8 0 no 0.069 0 0
1 7 LYS QB 35 no 100.0 100.0 0.642 0.643 0.000 5 0 no 0.024 0 0
1 7 LYS QD 39 no 100.0 100.0 1.296 1.296 0.000 4 3 no 0.000 0 0
1 7 LYS QG 23 no 100.0 100.0 1.620 1.620 0.000 9 3 no 0.017 0 0
1 8 TRP QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LYS QB 14 no 100.0 99.8 1.147 1.149 0.003 13 4 no 0.153 0 0
1 9 LYS QE 51 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 9 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.022 0 0
1 10 GLY QA 21 no 100.0 77.7 4.325 5.570 1.244 10 5 yes 3.971 2 2
1 11 CYS QB 17 no 100.0 95.0 5.301 5.581 0.279 12 3 no 0.529 0 5
1 12 VAL QG 4 no 100.0 99.6 35.940 36.078 0.138 19 8 yes 1.836 1 1
1 13 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.039 0 0
1 13 ASN QD 49 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 14 ARG QB 11 no 100.0 97.0 4.413 4.551 0.137 15 8 no 0.516 0 2
1 14 ARG QD 28 no 100.0 92.6 2.677 2.891 0.213 8 5 no 0.635 0 11
1 14 ARG QG 30 no 100.0 90.0 1.042 1.158 0.115 7 3 no 0.532 0 2
1 17 ASP QB 9 no 100.0 93.8 4.487 4.783 0.295 16 8 no 0.647 0 10
1 18 CYS QB 7 no 100.0 94.1 4.941 5.251 0.310 17 8 no 0.442 0 0
1 19 CYS QB 16 no 100.0 98.8 4.070 4.120 0.050 13 6 no 0.320 0 0
1 20 GLU QB 29 no 100.0 100.0 0.457 0.457 0.000 7 1 no 0.000 0 0
1 21 GLY QA 20 no 100.0 59.7 2.948 4.935 1.986 10 5 yes 1.752 19 20
1 22 LEU QB 3 no 100.0 97.7 3.044 3.116 0.072 20 10 no 0.362 0 0
1 22 LEU QD 1 no 100.0 99.2 47.064 47.436 0.372 41 19 no 0.439 0 0
1 23 GLU QB 25 no 100.0 98.5 2.908 2.952 0.044 8 2 no 0.439 0 0
1 23 GLU QG 12 no 100.0 99.2 7.895 7.962 0.067 14 7 no 0.288 0 0
1 24 CYS QB 18 no 100.0 94.6 0.962 1.016 0.055 11 2 no 0.785 0 1
1 25 TRP QB 13 no 100.0 99.9 1.389 1.390 0.001 13 4 no 0.112 0 0
1 26 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ARG QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ARG QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ARG QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 PHE QB 26 no 96.0 97.7 1.984 2.032 0.047 8 4 yes 1.084 1 1
1 31 PHE QD 27 no 96.0 95.2 54.222 56.953 2.731 8 5 yes 3.963 6 6
1 31 PHE QE 52 no 96.0 96.5 2.339 2.424 0.085 1 1 yes 1.324 1 1
1 32 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 33 VAL QG 10 no 100.0 98.6 21.031 21.321 0.290 15 5 yes 2.213 2 2
1 34 CYS QB 5 no 100.0 98.6 10.777 10.931 0.154 17 6 no 0.390 0 0
1 35 VAL QG 2 no 100.0 99.8 17.778 17.807 0.030 21 7 no 0.402 0 0
1 36 PRO QB 36 no 100.0 100.0 1.815 1.815 0.000 5 3 no 0.016 0 0
1 36 PRO QD 31 no 100.0 99.8 0.814 0.815 0.002 6 2 no 0.146 0 0
1 36 PRO QG 33 no 100.0 100.0 2.167 2.167 0.000 6 4 no 0.000 0 0
1 37 LYS QB 22 no 100.0 92.0 0.199 0.216 0.017 9 2 no 0.313 0 0
1 37 LYS QD 38 no 68.0 94.4 0.759 0.804 0.045 4 3 no 0.439 0 0
1 37 LYS QG 15 no 100.0 93.9 3.979 4.239 0.260 13 5 no 0.656 0 6
1 39 PRO QD 34 no 100.0 100.0 0.349 0.349 0.000 5 0 no 0.000 0 0
1 40 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
stop_
save_
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