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 |
|
|
641184 |
6mjv   |
30520 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6mjv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 44
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.3
_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 0.416
_Stereo_assign_list.Total_e_high_states 56.783
_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 LYS QE 26 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0
1 2 LYS QG 41 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 3 CYS QB 33 no 100.0 99.4 3.616 3.638 0.023 14 4 no 0.182 0 0
1 4 TRP QB 5 no 100.0 99.6 6.425 6.448 0.023 40 14 no 0.182 0 0
1 5 ASN QB 12 no 100.0 99.9 6.428 6.432 0.004 34 16 no 0.099 0 0
1 5 ASN QD 39 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 6 GLY QA 25 no 100.0 98.4 0.822 0.836 0.014 20 8 no 0.099 0 0
1 7 GLY QA 14 no 100.0 99.6 2.165 2.173 0.009 32 16 no 0.083 0 0
1 8 ARG QB 31 no 95.0 100.0 0.016 0.016 0.000 16 6 no 0.000 0 0
1 8 ARG QD 23 no 40.0 100.0 0.187 0.187 0.000 24 14 no 0.010 0 0
1 8 ARG QG 16 no 100.0 99.6 1.462 1.468 0.006 30 10 no 0.152 0 0
1 9 CYS QB 8 no 100.0 99.9 1.956 1.957 0.001 38 18 no 0.075 0 0
1 10 ARG QB 17 no 95.0 100.0 0.293 0.293 0.000 28 6 no 0.002 0 0
1 10 ARG QG 37 no 55.0 99.9 2.085 2.087 0.001 12 8 no 0.075 0 0
1 11 LYS QB 38 no 5.0 100.0 0.010 0.010 0.000 10 2 no 0.000 0 0
1 11 LYS QG 29 no 25.0 100.0 0.517 0.517 0.000 18 4 no 0.029 0 0
1 13 CYS QB 10 yes 100.0 100.0 0.168 0.168 0.000 36 18 no 0.000 0 0
1 14 LYS QB 13 no 100.0 100.0 2.300 2.300 0.000 32 10 no 0.000 0 0
1 16 ASN QB 24 no 100.0 99.9 2.986 2.990 0.004 22 10 no 0.068 0 0
1 16 ASN QD 36 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 17 GLU QB 4 no 100.0 100.0 4.336 4.336 0.000 46 22 no 0.000 0 0
1 17 GLU QG 3 no 100.0 86.8 1.219 1.405 0.186 50 28 no 0.134 0 0
1 18 LYS QD 34 no 25.0 99.7 0.182 0.183 0.001 12 0 no 0.075 0 0
1 19 PRO QG 40 no 100.0 100.0 0.217 0.217 0.000 8 2 no 0.000 0 0
1 20 ILE QG 9 no 50.0 89.8 0.855 0.953 0.097 36 10 no 0.301 0 0
1 21 GLY QA 18 no 100.0 100.0 0.014 0.014 0.000 28 8 no 0.132 0 0
1 22 TYR QB 15 no 65.0 100.0 0.004 0.004 0.000 30 10 no 0.000 0 0
1 22 TYR QD 19 no 100.0 0.0 0.000 0.000 0.000 28 12 no 0.000 0 0
1 23 CYS QB 22 no 90.0 100.0 1.142 1.142 0.001 26 12 no 0.045 0 0
1 24 ARG QD 42 no 5.0 100.0 0.011 0.011 0.000 6 0 no 0.000 0 0
1 25 ASN QB 30 no 100.0 100.0 0.008 0.008 0.000 16 6 no 0.086 0 0
1 25 ASN QD 44 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 26 GLY QA 28 no 100.0 100.0 1.790 1.790 0.000 18 4 no 0.063 0 0
1 27 LYS QB 7 no 100.0 0.0 0.000 0.000 0.000 38 10 no 0.000 0 0
1 27 LYS QD 11 no 100.0 100.0 2.954 2.954 0.000 34 16 no 0.042 0 0
1 27 LYS QG 21 no 35.0 65.0 0.007 0.011 0.004 26 8 no 0.087 0 0
1 28 LYS QD 35 no 50.0 97.6 0.222 0.228 0.005 12 4 no 0.101 0 0
1 28 LYS QE 43 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 28 LYS QG 32 no 100.0 100.0 3.467 3.467 0.000 16 8 no 0.000 0 0
1 29 CYS QB 6 no 100.0 96.2 0.774 0.804 0.030 38 10 no 0.212 0 0
1 30 CYS QB 2 no 100.0 99.8 3.358 3.365 0.007 52 14 no 0.152 0 0
1 31 VAL QG 1 no 100.0 100.0 2.828 2.828 0.000 52 14 no 0.000 0 0
1 32 ASN QB 20 no 100.0 100.0 1.284 1.284 0.000 28 16 no 0.000 0 0
1 32 ASN QD 27 no 70.0 100.0 0.260 0.260 0.000 20 12 no 0.000 0 0
stop_
save_
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