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 |
|
|
644502 |
6qes   |
34348 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6qes
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 41
_Stereo_assign_list.Swap_count 13
_Stereo_assign_list.Swap_percentage 31.7
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 4.9
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 5.017
_Stereo_assign_list.Total_e_high_states 84.629
_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 LEU QB 33 no 80.0 99.1 0.060 0.061 0.001 10 1 no 0.532 0 1
1 2 PRO QB 12 yes 100.0 98.7 0.877 0.889 0.012 18 2 no 0.167 0 0
1 2 PRO QD 39 no 100.0 100.0 1.958 1.958 0.000 7 3 no 0.000 0 0
1 2 PRO QG 20 no 100.0 99.3 3.559 3.585 0.027 16 4 no 0.216 0 0
1 3 ARG QB 11 no 100.0 93.8 0.662 0.706 0.044 18 1 no 0.477 0 0
1 3 ARG QD 38 no 90.0 78.9 0.253 0.320 0.067 9 3 no 0.657 0 1
1 4 ASP QB 30 no 30.0 67.2 0.049 0.073 0.024 11 1 no 0.192 0 0
1 7 ARG QG 19 no 100.0 99.2 0.141 0.142 0.001 16 2 no 0.076 0 0
1 9 VAL QG 17 no 80.0 73.5 4.679 6.368 1.689 16 0 yes 1.810 9 12
1 11 TYR QB 7 no 100.0 99.3 1.000 1.007 0.007 21 2 no 0.126 0 0
1 12 HIS QB 40 no 100.0 100.0 0.011 0.011 0.000 5 0 no 0.000 0 0
1 13 GLY QA 23 yes 100.0 100.0 1.414 1.414 0.000 14 3 no 0.000 0 0
1 14 TYR QB 27 no 100.0 84.5 0.038 0.045 0.007 12 0 no 0.228 0 0
1 15 CYS QB 26 yes 100.0 100.0 1.341 1.341 0.000 13 4 no 0.021 0 0
1 16 ILE QG 5 yes 100.0 98.5 0.496 0.504 0.008 22 1 no 0.127 0 0
1 17 ARG QB 29 no 100.0 96.2 0.009 0.010 0.000 11 0 no 0.048 0 0
1 18 SER QB 28 no 30.0 46.7 0.057 0.122 0.065 12 1 no 0.700 0 3
1 19 LYS QB 37 yes 100.0 100.0 1.115 1.116 0.000 9 3 no 0.038 0 0
1 19 LYS QG 34 no 90.0 16.0 0.001 0.006 0.005 10 2 no 0.147 0 0
1 20 VAL QG 24 no 100.0 99.5 14.098 14.165 0.067 13 3 no 0.046 0 0
1 22 PRO QB 36 yes 100.0 99.8 2.736 2.743 0.007 9 3 no 0.127 0 0
1 22 PRO QD 32 no 50.0 100.0 0.007 0.007 0.000 11 4 no 0.000 0 0
1 22 PRO QG 13 no 100.0 99.9 4.431 4.435 0.004 18 3 no 0.072 0 0
1 24 PRO QB 25 no 100.0 99.2 1.465 1.476 0.011 13 4 no 0.155 0 0
1 24 PRO QD 22 no 90.0 99.0 2.857 2.884 0.028 15 5 no 0.431 0 0
1 25 PHE QB 4 yes 100.0 99.7 2.307 2.315 0.007 23 3 no 0.128 0 0
1 28 PHE QB 8 no 100.0 99.6 0.941 0.945 0.003 21 4 no 0.060 0 0
1 29 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 CYS QB 6 no 100.0 98.9 1.087 1.099 0.012 22 7 no 0.116 0 0
1 32 SER QB 10 no 100.0 72.5 3.965 5.468 1.502 19 6 no 0.141 0 0
1 33 TRP QB 18 no 100.0 100.0 0.480 0.480 0.000 16 2 no 0.000 0 0
1 34 ARG QB 14 yes 100.0 61.3 0.489 0.798 0.309 18 5 no 0.732 0 1
1 34 ARG QG 21 yes 100.0 100.0 0.958 0.958 0.000 15 5 no 0.000 0 0
1 35 GLN QB 15 yes 100.0 100.0 1.907 1.907 0.000 18 10 no 0.000 0 0
1 35 GLN QE 35 no 60.0 99.2 0.103 0.104 0.001 10 9 no 0.732 0 1
1 35 GLN QG 16 yes 100.0 85.1 0.163 0.191 0.029 17 10 no 0.184 0 0
1 36 LYS QB 2 yes 100.0 95.0 3.485 3.669 0.184 35 14 no 0.198 0 0
1 36 LYS QE 31 yes 100.0 97.3 0.650 0.668 0.018 11 4 no 0.198 0 0
1 38 CYS QB 9 no 80.0 43.7 0.562 1.286 0.724 19 0 yes 1.189 4 6
1 39 CYS QB 3 no 100.0 97.9 4.426 4.523 0.096 24 2 no 0.077 0 0
1 40 VAL QG 1 no 100.0 99.6 14.774 14.832 0.059 39 10 no 0.203 0 0
stop_
save_
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