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 |
|
|
597187 |
2n2c   |
25595 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n2c
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 45
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 4.4
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 6.7
_Stereo_assign_list.Model_count 6
_Stereo_assign_list.Total_e_low_states 2.479
_Stereo_assign_list.Total_e_high_states 25.472
_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 MET QB 12 no 100.0 99.7 0.164 0.165 0.001 4 0 no 0.055 0 0
1 1 MET QG 37 no 100.0 82.8 0.007 0.009 0.002 2 0 no 0.147 0 0
1 2 GLY QA 36 yes 83.3 95.9 0.115 0.120 0.005 2 0 no 0.172 0 0
1 3 GLY QA 35 no 100.0 80.3 1.398 1.740 0.343 2 0 yes 0.876 0 3
1 4 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 MET QB 34 no 100.0 93.6 0.734 0.784 0.050 2 0 no 0.352 0 0
1 5 MET QG 44 no 16.7 0.5 0.000 0.013 0.013 1 0 no 0.200 0 0
1 6 ASN QB 11 no 33.3 14.0 0.004 0.025 0.022 4 0 no 0.257 0 0
1 7 PHE QB 3 no 83.3 33.8 0.004 0.012 0.008 6 0 no 0.253 0 0
1 8 GLY QA 1 no 100.0 94.3 2.118 2.246 0.128 9 0 no 0.548 0 1
1 10 PHE QB 2 yes 100.0 34.5 0.219 0.634 0.415 7 0 yes 0.856 0 4
1 11 SER QB 33 no 66.7 51.8 0.225 0.435 0.210 2 0 no 0.794 0 2
1 12 ILE QG 25 no 50.0 66.9 1.004 1.502 0.497 3 0 yes 1.051 1 4
1 13 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 MET QB 24 no 66.7 70.3 0.366 0.520 0.155 3 0 no 0.659 0 2
1 17 MET QG 10 no 83.3 28.8 0.012 0.041 0.029 4 0 no 0.242 0 0
1 21 GLN QB 9 no 66.7 94.0 1.778 1.892 0.114 4 0 no 0.505 0 1
1 21 GLN QG 42 no 16.7 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 LEU QB 8 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.061 0 0
1 24 LEU QD 23 no 100.0 100.0 6.321 6.324 0.003 3 0 no 0.078 0 0
1 25 GLN QB 22 no 83.3 100.0 0.067 0.067 0.000 3 0 no 0.000 0 0
1 25 GLN QG 32 no 50.0 52.4 0.006 0.012 0.006 2 0 no 0.100 0 0
1 26 SER QB 21 no 100.0 78.0 0.712 0.913 0.201 3 0 no 0.642 0 2
1 27 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 28 TRP QB 20 no 100.0 98.0 0.360 0.367 0.007 3 0 no 0.152 0 0
1 29 GLY QA 4 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 30 MET QB 19 no 100.0 100.0 1.208 1.208 0.000 3 0 no 0.023 0 0
1 30 MET QG 18 no 16.7 29.5 0.001 0.003 0.002 3 0 no 0.121 0 0
1 31 MET QB 31 no 33.3 32.7 0.000 0.000 0.000 2 0 no 0.017 0 0
1 31 MET QG 7 no 16.7 100.0 0.002 0.002 0.000 4 0 no 0.000 0 0
1 32 GLY QA 6 no 100.0 83.6 0.228 0.273 0.045 4 0 no 0.314 0 0
1 33 MET QB 17 no 100.0 95.9 0.457 0.477 0.020 3 0 no 0.253 0 0
1 33 MET QG 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LEU QB 16 no 100.0 99.5 1.975 1.985 0.011 3 0 no 0.197 0 0
1 34 LEU QD 15 no 100.0 100.0 0.010 0.010 0.000 3 0 no 0.134 0 0
1 36 SER QB 14 no 100.0 98.1 1.799 1.835 0.036 3 0 no 0.318 0 0
1 37 GLN QB 13 no 83.3 100.0 0.825 0.825 0.000 3 0 no 0.000 0 0
1 37 GLN QG 40 no 83.3 71.8 0.152 0.212 0.060 1 0 no 0.598 0 1
1 38 GLN QB 29 no 83.3 99.4 0.190 0.191 0.001 2 0 no 0.052 0 0
1 38 GLN QG 39 no 100.0 84.3 0.504 0.598 0.094 1 0 no 0.751 0 1
1 39 ASN QB 5 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLN QB 28 no 16.7 99.4 0.001 0.001 0.000 2 0 no 0.004 0 0
1 40 GLN QG 38 no 33.3 81.9 0.022 0.026 0.005 1 0 no 0.169 0 0
1 41 SER QB 27 no 16.7 100.0 0.003 0.003 0.000 2 0 no 0.000 0 0
1 42 GLY QA 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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