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 |
|
|
380790 |
1ioj   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ioj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 50
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.0
_Stereo_assign_list.Model_count 18
_Stereo_assign_list.Total_e_low_states 1.279
_Stereo_assign_list.Total_e_high_states 2.195
_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 PRO QB 42 no 100.0 0.0 0.000 0.005 0.005 3 0 no 0.078 0 0
1 2 PRO QD 13 no 11.1 73.7 0.092 0.125 0.033 8 3 no 0.384 0 0
1 2 PRO QG 31 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.054 0 0
1 3 ASP QB 34 no 50.0 99.6 0.037 0.037 0.000 4 1 no 0.031 0 0
1 4 VAL QG 8 no 100.0 1.7 0.004 0.234 0.230 9 0 no 0.376 0 0
1 8 LEU QB 27 no 100.0 0.0 0.000 0.005 0.005 6 1 no 0.116 0 0
1 8 LEU QD 24 no 100.0 84.5 0.008 0.009 0.001 6 0 no 0.374 0 0
1 9 ASP QB 11 no 100.0 0.0 0.000 0.022 0.022 8 0 no 0.289 0 0
1 10 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLY QA 7 no 16.7 24.5 0.223 0.911 0.688 10 1 yes 1.234 7 13
1 16 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.030 0 0
1 18 LEU QB 17 no 100.0 0.0 0.000 0.056 0.056 7 1 no 0.208 0 0
1 19 GLU QB 16 no 100.0 0.0 0.000 0.002 0.002 7 1 no 0.062 0 0
1 19 GLU QG 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0
1 20 ASP QB 9 no 33.3 99.5 0.077 0.078 0.000 9 2 no 0.050 0 0
1 21 LYS QB 12 no 5.6 99.9 0.004 0.004 0.000 8 1 no 0.006 0 0
1 23 ARG QB 19 no 0.0 0.0 0.000 0.000 0.000 7 2 no 0.025 0 0
1 25 LEU QB 46 no 100.0 100.0 0.003 0.003 0.000 2 0 no 0.212 0 0
1 25 LEU QD 36 no 5.6 100.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 26 ILE QG 18 no 5.6 55.6 0.000 0.001 0.000 7 2 no 0.062 0 0
1 28 ARG QD 5 no 5.6 0.3 0.001 0.170 0.169 11 4 no 0.618 0 2
1 28 ARG QG 21 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.069 0 0
1 29 ILE QG 10 no 22.2 99.2 0.100 0.100 0.001 8 0 no 0.044 0 0
1 31 GLN QB 15 no 100.0 0.0 0.000 0.003 0.003 7 1 no 0.091 0 0
1 31 GLN QG 29 no 100.0 0.0 0.000 0.002 0.002 5 1 no 0.091 0 0
1 32 SER QB 41 no 11.1 31.1 0.000 0.000 0.000 3 0 no 0.043 0 0
1 33 GLU QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0
1 34 LEU QB 32 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.126 0 0
1 34 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 38 MET QB 6 no 22.2 86.1 0.234 0.271 0.038 10 1 no 0.326 0 0
1 38 MET QG 3 no 100.0 0.0 0.000 0.008 0.008 14 4 no 0.328 0 0
1 39 ARG QB 40 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.048 0 0
1 39 ARG QG 35 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.003 0 0
1 40 GLU QB 45 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.046 0 0
1 40 GLU QG 49 no 11.1 100.0 0.005 0.005 0.000 2 2 no 0.000 0 0
1 42 PHE QB 2 no 5.6 12.4 0.000 0.001 0.001 14 0 no 0.061 0 0
1 44 GLU QB 33 no 44.4 95.0 0.003 0.003 0.000 4 1 no 0.021 0 0
1 44 GLU QG 30 no 11.1 98.3 0.005 0.006 0.000 5 2 no 0.029 0 0
1 46 PHE QB 4 no 44.4 92.9 0.053 0.057 0.004 11 0 no 0.108 0 0
1 47 GLN QE 39 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 48 LYS QB 28 no 5.6 27.3 0.000 0.000 0.000 6 2 no 0.054 0 0
1 49 VAL QG 1 no 100.0 0.0 0.000 0.001 0.001 18 0 no 0.115 0 0
1 50 LYS QE 44 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.056 0 0
1 50 LYS QG 14 no 61.1 99.8 0.066 0.066 0.000 7 1 no 0.039 0 0
1 51 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.022 0 0
1 53 LEU QB 25 no 100.0 0.0 0.000 0.001 0.001 6 1 no 0.055 0 0
1 54 LYS QG 43 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 55 ILE QG 37 no 100.0 0.0 0.000 0.001 0.001 3 0 no 0.076 0 0
1 56 ASP QB 50 no 22.2 100.0 0.001 0.001 0.000 1 1 no 0.000 0 0
stop_
save_
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