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 |
|
|
596182 |
2n4s   |
25679 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n4s
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 53
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.9
_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 0.283
_Stereo_assign_list.Total_e_high_states 16.331
_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 GLY QA 45 no 90.0 100.0 0.043 0.043 0.000 2 0 no 0.374 0 0
1 5 VAL QG 26 no 20.0 99.6 0.001 0.001 0.000 5 0 no 0.011 0 0
1 6 SER QB 36 no 5.0 100.0 0.005 0.005 0.000 3 0 no 0.006 0 0
1 7 GLU QB 18 no 10.0 88.4 0.003 0.003 0.000 8 3 no 0.035 0 0
1 7 GLU QG 16 no 75.0 95.0 0.003 0.003 0.000 9 4 no 0.025 0 0
1 8 TRP QB 15 no 100.0 99.8 1.152 1.154 0.002 10 6 no 0.051 0 0
1 10 GLU QB 10 no 100.0 100.0 0.418 0.418 0.000 11 1 no 0.013 0 0
1 10 GLU QG 27 no 100.0 100.0 1.006 1.006 0.000 5 1 no 0.022 0 0
1 11 TYR QB 24 no 95.0 99.9 0.000 0.000 0.000 6 0 no 0.013 0 0
1 12 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LYS QD 29 no 100.0 71.6 0.050 0.069 0.020 5 4 no 0.119 0 0
1 12 LYS QE 53 no 25.0 99.9 0.016 0.016 0.000 1 1 no 0.010 0 0
1 12 LYS QG 35 no 100.0 100.0 0.063 0.063 0.000 3 0 no 0.000 0 0
1 15 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLY QA 33 no 100.0 100.0 0.385 0.385 0.000 4 1 no 0.010 0 0
1 17 LYS QB 6 no 100.0 97.5 0.784 0.804 0.020 13 4 no 0.119 0 0
1 17 LYS QD 51 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 LYS QE 42 no 25.0 100.0 0.061 0.061 0.000 2 0 no 0.000 0 0
1 17 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 TYR QB 12 no 95.0 64.0 0.000 0.000 0.000 10 2 no 0.019 0 0
1 20 TYR QB 7 no 5.0 99.9 0.003 0.003 0.000 13 5 no 0.006 0 0
1 20 TYR QD 52 yes 100.0 100.0 0.240 0.240 0.000 1 1 no 0.000 0 0
1 21 TYR QB 4 no 100.0 100.0 0.210 0.210 0.000 14 1 no 0.019 0 0
1 22 ASN QB 3 no 100.0 100.0 0.000 0.000 0.000 18 3 no 0.016 0 0
1 22 ASN QD 14 no 40.0 98.1 0.023 0.024 0.000 10 6 no 0.035 0 0
1 23 ASN QB 19 no 100.0 100.0 2.327 2.327 0.000 7 0 no 0.009 0 0
1 23 ASN QD 11 no 80.0 99.9 0.038 0.038 0.000 10 0 no 0.011 0 0
1 24 ARG QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ARG QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ARG QH2 46 no 70.0 100.0 0.079 0.079 0.000 2 1 no 0.004 0 0
1 26 GLU QB 23 no 80.0 100.0 0.062 0.062 0.000 6 0 no 0.008 0 0
1 26 GLU QG 22 no 50.0 100.0 0.215 0.215 0.000 6 0 no 0.005 0 0
1 27 GLU QB 30 no 80.0 100.0 0.076 0.076 0.000 4 0 no 0.006 0 0
1 27 GLU QG 20 no 100.0 100.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 28 SER QB 13 no 95.0 100.0 0.400 0.400 0.000 10 3 no 0.012 0 0
1 30 TRP QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 GLU QB 34 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 31 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LYS QB 28 no 5.0 100.0 0.011 0.011 0.000 5 2 no 0.005 0 0
1 32 LYS QE 37 no 50.0 100.0 0.062 0.062 0.000 3 1 no 0.017 0 0
1 32 LYS QG 9 no 100.0 88.3 1.815 2.055 0.240 12 7 no 0.004 0 0
1 33 PRO QB 5 no 15.0 94.8 0.000 0.000 0.000 14 3 no 0.009 0 0
1 33 PRO QD 8 no 60.0 99.9 0.012 0.012 0.000 12 6 no 0.008 0 0
1 33 PRO QG 2 no 90.0 100.0 0.442 0.442 0.000 22 7 no 0.011 0 0
1 34 GLN QB 50 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.026 0 0
1 34 GLN QG 49 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.004 0 0
1 35 GLU QB 17 no 90.0 100.0 0.265 0.265 0.000 8 2 no 0.021 0 0
1 35 GLU QG 25 no 15.0 100.0 0.131 0.131 0.000 6 3 no 0.012 0 0
1 36 LEU QB 21 no 80.0 100.0 1.165 1.165 0.000 7 6 no 0.012 0 0
1 36 LEU QD 1 no 100.0 100.0 4.463 4.463 0.000 26 15 no 0.007 0 0
1 37 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 LYS QD 47 no 5.0 100.0 0.017 0.017 0.000 1 0 no 0.002 0 0
1 37 LYS QG 38 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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