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 |
|
|
374296 |
1ed0   |
4587 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ed0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 47
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 17.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 3.023
_Stereo_assign_list.Total_e_high_states 5.864
_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 SER QB 41 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.116 0 0
1 3 CYS QB 31 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 4 CYS QB 1 yes 100.0 97.0 0.660 0.680 0.020 22 8 no 0.185 0 0
1 5 PRO QB 20 yes 100.0 98.2 0.585 0.595 0.010 8 4 no 0.130 0 0
1 5 PRO QD 14 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.109 0 0
1 6 ASN QD 30 no 100.0 0.0 0.000 0.022 0.022 6 4 no 0.181 0 0
1 9 GLY QA 5 no 100.0 0.0 0.000 0.030 0.030 12 0 no 0.115 0 0
1 10 ARG QB 2 yes 100.0 99.9 0.398 0.399 0.000 20 12 no 0.031 0 0
1 10 ARG QD 15 no 100.0 0.0 0.000 0.033 0.033 10 8 no 0.197 0 0
1 11 ASN QB 13 no 100.0 88.9 0.079 0.089 0.010 10 4 no 0.301 0 0
1 11 ASN QD 12 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.057 0 0
1 12 ILE QG 40 yes 100.0 98.8 0.301 0.305 0.004 4 0 no 0.048 0 0
1 13 TYR QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 14 ASN QB 11 yes 100.0 87.2 0.186 0.213 0.027 10 4 no 0.116 0 0
1 14 ASN QD 3 no 100.0 0.0 0.000 0.005 0.005 18 12 no 0.041 0 0
1 16 CYS QB 6 no 100.0 0.0 0.000 0.102 0.102 12 4 no 0.330 0 0
1 17 ARG QB 25 yes 100.0 99.4 0.101 0.102 0.001 6 0 no 0.043 0 0
1 17 ARG QD 10 no 100.0 81.1 0.099 0.122 0.023 10 4 no 0.357 0 0
1 17 ARG QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 ARG QH1 9 no 20.0 0.0 0.000 2.334 2.334 10 4 yes 1.323 10 28
1 18 LEU QB 18 no 100.0 67.8 0.021 0.031 0.010 8 0 no 0.222 0 0
1 18 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 PRO QB 29 no 100.0 99.8 0.031 0.031 0.000 6 4 no 0.227 0 0
1 22 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ARG QB 19 yes 90.0 89.5 0.166 0.185 0.019 8 4 no 0.391 0 0
1 23 ARG QD 8 no 100.0 0.0 0.000 0.044 0.044 10 4 no 0.257 0 0
1 24 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 26 CYS QB 4 no 100.0 39.5 0.070 0.177 0.107 14 4 no 0.342 0 0
1 28 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 30 SER QB 7 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.035 0 0
1 32 CYS QB 16 no 100.0 62.0 0.019 0.031 0.012 8 0 no 0.282 0 0
1 33 LYS QG 36 yes 90.0 82.7 0.125 0.151 0.026 4 0 no 0.206 0 0
1 34 ILE QG 45 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.164 0 0
1 35 ILE QG 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 SER QB 35 no 100.0 0.0 0.000 0.051 0.051 4 0 no 0.256 0 0
1 37 GLY QA 23 no 0.0 0.0 0.000 0.012 0.012 6 0 no 0.128 0 0
1 38 SER QB 44 no 0.0 0.0 0.000 0.035 0.035 2 0 no 0.201 0 0
1 40 CYS QB 27 no 100.0 0.0 0.000 0.028 0.028 6 4 no 0.194 0 0
1 41 PRO QB 34 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.111 0 0
1 41 PRO QD 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 PRO QG 33 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.081 0 0
1 43 ASP QB 32 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.108 0 0
1 44 TYR QB 21 no 100.0 0.0 0.000 0.023 0.023 6 0 no 0.137 0 0
1 46 LYS QD 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LYS QE 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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