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 |
|
|
429130 |
2iz4   |
7243 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2iz4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 34
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 5.9
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.854
_Stereo_assign_list.Total_e_high_states 94.025
_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 CYS QB 16 no 100.0 98.7 1.772 1.796 0.024 10 0 no 0.203 0 0
1 6 TYR QB 32 no 100.0 99.9 0.916 0.917 0.001 3 0 no 0.062 0 0
1 7 PHE QB 30 no 100.0 100.0 1.768 1.768 0.000 4 0 no 0.000 0 0
1 9 PRO QD 23 no 100.0 95.6 1.024 1.071 0.047 7 0 no 0.272 0 0
1 10 ASN QD 3 no 100.0 97.6 2.667 2.733 0.066 19 3 no 0.286 0 0
1 17 GLU QB 24 no 100.0 99.8 1.611 1.613 0.003 7 1 no 0.104 0 0
1 17 GLU QG 28 no 100.0 99.8 2.699 2.705 0.006 5 1 no 0.115 0 0
1 18 CYS QB 11 no 100.0 100.0 1.900 1.900 0.000 13 5 no 0.054 0 0
1 19 GLN QB 9 no 100.0 99.0 3.547 3.584 0.037 14 0 no 0.340 0 0
1 20 ASP QB 4 no 100.0 99.8 1.632 1.635 0.003 16 0 no 0.132 0 0
1 21 LEU QB 21 no 100.0 87.6 0.179 0.205 0.025 8 0 no 0.432 0 0
1 26 HIS QB 20 no 100.0 99.8 2.278 2.282 0.004 8 0 no 0.148 0 0
1 27 PRO QB 33 no 100.0 100.0 0.111 0.111 0.000 2 0 no 0.000 0 0
1 27 PRO QG 34 no 100.0 100.0 0.839 0.839 0.000 1 0 no 0.000 0 0
1 28 LEU QD 2 no 100.0 95.7 9.138 9.548 0.410 26 2 no 0.189 0 0
1 33 LYS QB 29 no 100.0 100.0 0.975 0.976 0.000 4 0 no 0.048 0 0
1 40 CYS QB 12 no 100.0 100.0 1.151 1.151 0.000 12 0 no 0.000 0 0
1 43 GLY QA 25 yes 100.0 99.9 2.451 2.454 0.003 7 2 no 0.173 0 0
1 47 ILE QG 7 no 100.0 99.6 1.226 1.231 0.005 15 4 no 0.108 0 0
1 49 CYS QB 19 no 100.0 100.0 0.807 0.807 0.000 9 0 no 0.000 0 0
1 56 PRO QB 14 no 100.0 100.0 2.541 2.542 0.001 11 1 no 0.068 0 0
1 56 PRO QD 10 no 100.0 97.5 1.406 1.443 0.037 14 2 no 0.193 0 0
1 56 PRO QG 13 no 100.0 99.7 2.473 2.480 0.006 11 0 no 0.180 0 0
1 60 ASP QB 18 no 100.0 98.5 0.582 0.591 0.009 9 0 no 0.124 0 0
1 64 CYS QB 8 no 100.0 98.7 3.368 3.413 0.045 14 0 no 0.351 0 0
1 65 GLN QE 15 no 100.0 100.0 0.195 0.195 0.000 11 2 no 0.016 0 0
1 65 GLN QG 5 no 100.0 99.9 6.930 6.937 0.007 16 3 no 0.104 0 0
1 75 TYR QB 17 no 100.0 99.7 2.561 2.568 0.007 10 2 no 0.173 0 0
1 78 VAL QG 1 no 100.0 99.9 26.670 26.696 0.026 27 3 no 0.347 0 0
1 79 GLU QB 22 no 100.0 99.9 2.478 2.480 0.002 7 0 no 0.092 0 0
1 83 PRO QG 31 no 100.0 100.0 0.833 0.833 0.000 3 0 no 0.055 0 0
1 91 GLY QA 27 yes 100.0 95.0 0.951 1.001 0.050 6 0 no 0.322 0 0
1 92 TRP QB 6 no 100.0 96.3 0.765 0.794 0.029 15 1 no 0.199 0 0
1 94 LEU QB 26 no 100.0 99.9 2.729 2.731 0.002 6 0 no 0.110 0 0
stop_
save_
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