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 |
|
|
561042 |
2lrv   |
18283 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lrv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 37
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_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 0.294
_Stereo_assign_list.Total_e_high_states 32.232
_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 7 ASN QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 ASN QD 23 no 15.0 83.6 0.078 0.093 0.015 4 1 no 0.245 0 0
1 8 GLY QA 20 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 9 LEU QD 12 no 90.0 99.6 4.527 4.543 0.016 7 1 no 0.245 0 0
1 10 PRO QD 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 SER QB 10 no 35.0 99.1 0.170 0.172 0.001 8 0 no 0.141 0 0
1 21 ASN QB 19 no 25.0 92.9 0.013 0.014 0.001 5 0 no 0.127 0 0
1 21 ASN QD 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 27 ASP QB 5 no 75.0 95.5 1.357 1.420 0.063 9 0 no 0.523 0 2
1 30 GLN QE 33 no 30.0 97.0 0.028 0.029 0.001 2 0 no 0.129 0 0
1 31 VAL QG 16 no 30.0 99.7 0.079 0.079 0.000 6 0 no 0.064 0 0
1 35 VAL QG 18 no 90.0 99.7 3.139 3.148 0.009 5 0 no 0.237 0 0
1 37 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLY QA 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ASN QB 9 no 100.0 99.3 4.187 4.219 0.032 8 0 no 0.299 0 0
1 40 ASN QD 15 no 100.0 99.3 2.178 2.195 0.016 6 0 no 0.217 0 0
1 43 VAL QG 1 no 100.0 99.7 2.814 2.822 0.008 15 0 no 0.327 0 0
1 46 ARG QD 36 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 47 ASP QB 4 no 30.0 96.1 0.296 0.308 0.012 9 0 no 0.287 0 0
1 48 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 52 GLN QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 PRO QB 28 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.092 0 0
1 54 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LEU QB 8 no 10.0 99.1 0.022 0.022 0.000 8 0 no 0.062 0 0
1 60 VAL QG 14 no 80.0 99.4 1.093 1.100 0.007 6 0 no 0.221 0 0
1 61 VAL QG 7 no 100.0 99.6 6.470 6.496 0.026 8 0 no 0.316 0 0
1 64 LEU QB 2 no 85.0 99.1 1.851 1.868 0.017 10 0 no 0.269 0 0
1 65 ASN QB 17 no 85.0 98.8 0.957 0.969 0.012 5 0 no 0.200 0 0
1 66 GLN QE 26 no 100.0 100.0 0.037 0.037 0.000 2 0 no 0.471 0 0
1 68 CYS QB 24 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 72 PRO QD 11 no 100.0 100.0 0.003 0.003 0.000 8 1 no 0.153 0 0
1 73 GLN QE 25 no 85.0 98.8 1.589 1.609 0.020 3 1 no 0.315 0 0
1 76 LEU QB 6 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.125 0 0
1 81 ASP QB 13 no 65.0 98.8 0.359 0.364 0.005 6 0 no 0.185 0 0
1 85 ARG QD 21 no 90.0 98.1 0.480 0.489 0.009 4 0 no 0.374 0 0
1 88 GLY QA 3 no 40.0 90.7 0.211 0.233 0.022 9 0 no 0.277 0 0
stop_
save_
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