NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
380861 |
1iox   |
4990 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1iox
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 37
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 16.2
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 13.5
_Stereo_assign_list.Model_count 40
_Stereo_assign_list.Total_e_low_states 14.976
_Stereo_assign_list.Total_e_high_states 260.955
_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 5 PHE QB 5 no 95.0 96.5 0.835 0.865 0.030 10 3 no 0.614 0 2
1 5 PHE QD 8 no 95.0 92.0 8.788 9.553 0.765 9 4 yes 3.149 6 10
1 5 PHE QE 31 no 95.0 92.4 4.764 5.156 0.392 4 3 yes 2.773 2 2
1 6 SER QB 20 no 100.0 100.0 0.350 0.350 0.000 6 0 no 0.034 0 0
1 8 CYS QB 27 no 100.0 100.0 0.368 0.368 0.000 5 1 no 0.016 0 0
1 9 PRO QB 36 no 80.0 100.0 0.194 0.194 0.000 2 1 no 0.000 0 0
1 12 TYR QB 7 yes 100.0 89.6 0.259 0.288 0.030 9 4 yes 0.701 0 77
1 12 TYR QD 13 yes 100.0 95.0 14.370 15.131 0.760 8 4 yes 0.594 0 39
1 14 HIS QB 25 no 100.0 99.9 0.451 0.451 0.000 5 0 no 0.055 0 0
1 15 TYR QB 12 no 100.0 100.0 0.767 0.767 0.000 8 3 no 0.011 0 0
1 15 TYR QD 9 yes 100.0 100.0 26.302 26.302 0.001 9 6 no 0.053 0 0
1 15 TYR QE 37 yes 100.0 100.0 8.290 8.290 0.000 2 2 no 0.024 0 0
1 16 CYS QB 11 no 100.0 100.0 2.808 2.809 0.000 8 2 no 0.047 0 0
1 19 GLY QA 4 no 97.5 27.8 1.374 4.941 3.567 10 2 no 0.026 0 0
1 21 CYS QB 15 no 95.0 39.6 2.314 5.840 3.525 7 2 no 0.028 0 0
1 23 PHE QB 28 no 100.0 100.0 0.603 0.603 0.000 5 2 no 0.000 0 0
1 23 PHE QD 3 no 100.0 93.9 73.189 77.956 4.767 12 5 no 0.167 0 0
1 23 PHE QE 33 no 100.0 100.0 24.976 24.976 0.000 3 0 no 0.032 0 0
1 24 VAL QG 2 no 100.0 90.7 1.259 1.387 0.129 13 4 yes 1.252 2 4
1 25 VAL QG 26 no 67.5 28.8 0.073 0.254 0.180 5 1 no 0.596 0 10
1 30 PRO QB 35 no 100.0 100.0 0.641 0.641 0.000 2 1 no 0.010 0 0
1 30 PRO QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 CYS QB 22 no 100.0 99.9 0.525 0.526 0.000 6 2 no 0.089 0 0
1 33 VAL QG 24 no 97.5 100.0 0.028 0.028 0.000 5 0 no 0.377 0 0
1 34 CYS QB 6 no 90.0 38.4 0.377 0.980 0.603 10 4 no 0.000 0 0
1 35 ASP QB 23 no 100.0 100.0 1.004 1.004 0.000 6 3 no 0.000 0 0
1 38 TYR QB 14 no 100.0 100.0 1.406 1.406 0.000 7 1 no 0.000 0 0
1 38 TYR QD 1 yes 100.0 99.9 50.260 50.291 0.031 13 4 no 0.327 0 0
1 38 TYR QE 30 yes 100.0 100.0 13.359 13.359 0.000 4 3 no 0.026 0 0
1 40 GLY QA 19 no 100.0 100.0 0.192 0.192 0.000 6 0 no 0.007 0 0
1 42 ARG QB 18 no 100.0 99.9 0.946 0.948 0.001 6 0 no 0.084 0 0
1 43 CYS QB 21 no 100.0 100.0 2.240 2.240 0.000 6 1 no 0.028 0 0
1 46 VAL QG 10 no 100.0 65.7 0.352 0.536 0.184 8 0 no 0.421 0 0
1 47 ASP QB 17 no 100.0 100.0 1.203 1.203 0.000 6 0 no 0.008 0 0
1 48 LEU QD 32 no 25.0 92.3 0.100 0.108 0.008 3 0 no 0.339 0 0
1 49 PHE QB 16 no 100.0 100.0 1.010 1.010 0.000 6 0 no 0.057 0 0
1 50 TYR QB 29 no 40.0 92.7 0.002 0.002 0.000 4 0 no 0.057 0 0
stop_
save_
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