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 |
|
|
444998 |
2kit   |
16295 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kit
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 38
_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 1.083
_Stereo_assign_list.Total_e_high_states 48.025
_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 30 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 2 GLU QG 38 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 3 LEU QD 24 no 100.0 97.7 1.605 1.643 0.038 7 0 no 0.223 0 0
1 4 ASP QB 18 no 100.0 93.7 0.655 0.699 0.044 13 0 no 0.199 0 0
1 5 VAL QG 21 no 100.0 99.4 16.855 16.963 0.109 10 2 no 0.270 0 0
1 6 PRO QB 7 no 100.0 0.0 0.000 0.007 0.007 23 2 no 0.107 0 0
1 6 PRO QD 27 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.081 0 0
1 6 PRO QG 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 GLU QB 36 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 GLN QG 26 no 95.0 94.9 0.269 0.283 0.014 4 0 no 0.344 0 0
1 9 VAL QG 3 no 100.0 99.0 12.118 12.236 0.119 27 3 no 0.263 0 0
1 11 LYS QG 29 no 100.0 85.7 0.003 0.004 0.000 3 0 no 0.087 0 0
1 12 LEU QB 1 no 100.0 95.5 3.778 3.954 0.177 29 7 no 0.270 0 0
1 12 LEU QD 8 no 100.0 94.2 2.587 2.746 0.159 23 6 no 0.347 0 0
1 13 ILE QG 13 no 100.0 63.0 0.198 0.315 0.117 19 3 no 0.298 0 0
1 14 GLN QB 20 no 95.0 50.9 0.039 0.076 0.037 11 0 no 0.263 0 0
1 14 GLN QG 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLN QB 23 no 85.0 40.6 0.002 0.005 0.003 7 0 no 0.100 0 0
1 15 GLN QG 34 no 60.0 98.4 0.194 0.197 0.003 2 2 no 0.115 0 0
1 18 SER QB 14 no 100.0 97.9 0.167 0.170 0.004 17 2 no 0.059 0 0
1 19 ILE QG 6 no 100.0 93.8 0.454 0.484 0.030 23 2 no 0.196 0 0
1 20 GLU QB 5 no 30.0 97.7 0.190 0.194 0.005 23 0 no 0.105 0 0
1 20 GLU QG 28 no 80.0 99.3 0.187 0.189 0.001 3 0 no 0.071 0 0
1 21 ARG QB 22 no 10.0 28.1 0.002 0.008 0.006 9 0 no 0.113 0 0
1 22 LEU QB 2 no 100.0 97.8 3.000 3.066 0.066 28 5 no 0.183 0 0
1 22 LEU QD 11 no 100.0 98.8 2.656 2.688 0.032 20 8 no 0.256 0 0
1 23 CYS QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 GLN QB 12 no 100.0 98.3 0.579 0.589 0.010 19 0 no 0.086 0 0
1 25 HIS QB 15 no 100.0 94.3 0.046 0.049 0.003 17 4 no 0.244 0 0
1 26 TYR QB 9 no 95.0 64.9 0.034 0.052 0.018 21 3 no 0.244 0 0
1 27 ILE QG 4 no 100.0 91.7 0.152 0.166 0.014 24 1 no 0.147 0 0
1 28 GLY QA 25 no 100.0 60.9 0.068 0.112 0.044 4 0 no 0.242 0 0
1 30 CYS QB 19 no 20.0 47.4 0.004 0.007 0.004 12 0 no 0.079 0 0
1 31 PRO QB 16 no 100.0 0.0 0.000 0.003 0.003 14 0 no 0.088 0 0
1 31 PRO QG 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 PHE QB 10 no 100.0 99.5 1.016 1.021 0.005 20 0 no 0.095 0 0
1 33 TRP QB 17 no 100.0 92.8 0.086 0.093 0.007 13 0 no 0.122 0 0
stop_
save_
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