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 |
|
|
629133 |
5w8y   |
30309 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5w8y
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 46
_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 0.951
_Stereo_assign_list.Total_e_high_states 51.966
_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 ASN QB 9 no 45.0 29.0 0.005 0.017 0.012 12 6 no 0.156 0 0
1 2 ASN QD 5 no 100.0 97.3 2.582 2.653 0.071 19 9 no 0.261 0 0
1 5 ASP QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 ASN QD 39 no 20.0 99.9 0.220 0.221 0.000 2 0 no 0.035 0 0
1 10 LYS QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 LYS QD 34 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 11 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 11 LEU QD 7 no 100.0 97.0 2.515 2.593 0.078 15 1 no 0.404 0 0
1 14 VAL QG 6 no 100.0 97.2 3.750 3.858 0.108 15 0 no 0.422 0 0
1 17 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 17 LEU QD 3 no 100.0 97.6 2.217 2.272 0.055 20 2 no 0.305 0 0
1 21 LEU QB 15 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 21 LEU QD 1 no 100.0 98.1 4.640 4.728 0.088 26 2 no 0.249 0 0
1 23 VAL QG 2 no 100.0 98.0 9.028 9.215 0.187 23 1 no 0.398 0 0
1 24 ASN QB 14 no 55.0 29.7 0.009 0.029 0.021 9 0 no 0.223 0 0
1 24 ASN QD 38 no 60.0 99.0 2.199 2.222 0.023 2 0 no 0.214 0 0
1 25 GLN QE 16 no 50.0 93.5 0.362 0.387 0.025 7 0 no 0.262 0 0
1 25 GLN QG 44 no 20.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 SER QB 43 no 60.0 92.4 0.273 0.296 0.022 1 0 no 0.669 0 1
1 29 SER QB 37 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 TRP QB 11 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0
1 32 ARG QD 32 no 100.0 50.0 0.000 0.000 0.000 3 0 no 0.058 0 0
1 32 ARG QG 31 no 10.0 30.6 0.000 0.000 0.000 3 0 no 0.040 0 0
1 34 ARG QB 13 no 40.0 50.0 0.001 0.001 0.001 9 0 no 0.068 0 0
1 34 ARG QD 30 no 20.0 33.6 0.032 0.096 0.064 3 0 no 0.577 0 2
1 34 ARG QG 19 no 80.0 28.5 0.015 0.052 0.037 6 0 no 0.220 0 0
1 35 GLY QA 35 no 100.0 50.0 0.001 0.002 0.001 3 3 no 0.071 0 0
1 36 ARG QB 40 no 60.0 34.3 0.003 0.008 0.005 2 2 no 0.182 0 0
1 36 ARG QD 46 no 5.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 37 VAL QG 4 no 100.0 100.0 20.853 20.861 0.007 20 3 no 0.178 0 0
1 38 PRO QD 22 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 38 PRO QG 29 no 10.0 50.0 0.000 0.001 0.000 3 0 no 0.072 0 0
1 41 ARG QD 28 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 42 CYS QB 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 LEU QB 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 LEU QD 42 no 10.0 20.6 0.014 0.066 0.053 1 0 no 0.420 0 0
1 48 TYR QB 41 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 50 ASP QB 27 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 53 VAL QG 10 no 60.0 76.7 0.021 0.028 0.007 11 0 no 0.164 0 0
1 55 CYS QB 26 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 57 GLU QG 12 no 100.0 53.7 0.000 0.001 0.000 10 1 no 0.088 0 0
1 58 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 58 LEU QD 8 no 100.0 99.5 2.201 2.213 0.012 13 4 no 0.269 0 0
1 60 PRO QG 25 no 100.0 50.0 0.073 0.146 0.073 3 0 no 0.465 0 0
1 62 VAL QG 36 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 PHE QB 24 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
stop_
save_
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