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 |
|
|
486317 |
2rno   |
11030 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rno
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 35
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 20.0
_Stereo_assign_list.Deassign_count 19
_Stereo_assign_list.Deassign_percentage 54.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 600.113
_Stereo_assign_list.Total_e_high_states 690.241
_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 9 LEU QB 17 yes 100.0 97.1 0.646 0.665 0.019 5 0 no 0.293 0 0
1 13 CYS QB 14 no 45.0 55.8 0.403 0.721 0.319 6 0 yes 1.326 3 3
1 14 LYS QB 26 no 100.0 70.5 0.012 0.017 0.005 4 0 no 0.084 0 0
1 15 ASP QB 7 no 100.0 32.6 14.695 45.141 30.446 7 0 yes 4.813 40 40
1 17 LEU QB 25 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.143 0 0
1 19 TYR QB 13 no 45.0 0.9 0.019 2.048 2.030 6 0 yes 1.602 17 23
1 20 PHE QB 6 yes 100.0 10.4 11.116 106.667 95.551 7 0 yes 6.908 80 80
1 21 ARG QB 4 no 60.0 2.3 1.381 60.176 58.795 8 0 yes 5.676 100 100
1 30 ASN QB 8 no 95.0 71.8 0.180 0.251 0.071 7 3 no 0.325 0 0
1 30 ASN QD 1 no 50.0 8.5 0.444 5.202 4.758 20 6 yes 2.365 26 42
1 31 GLN QB 18 yes 85.0 85.6 0.263 0.307 0.044 5 1 no 0.552 0 1
1 40 LYS QB 34 no 55.0 5.2 0.002 0.041 0.039 2 0 no 0.303 0 0
1 41 GLN QB 33 no 25.0 100.0 0.024 0.024 0.000 2 0 no 0.000 0 0
1 41 GLN QG 24 no 90.0 55.2 0.050 0.091 0.041 4 0 no 0.400 0 0
1 42 ASP QB 3 no 85.0 15.2 11.433 75.283 63.850 8 0 yes 6.450 63 77
1 43 LEU QB 2 no 100.0 34.9 0.664 1.900 1.236 8 0 yes 1.107 11 25
1 51 LEU QD 12 no 70.0 24.3 10.127 41.640 31.513 6 0 yes 6.641 20 20
1 54 GLU QB 11 no 90.0 0.0 0.021 58.511 58.491 6 0 yes 5.504 40 58
1 55 GLN QB 23 no 100.0 44.6 5.349 11.991 6.642 4 0 yes 2.623 20 20
1 58 ARG QG 10 yes 90.0 8.2 5.334 64.751 59.418 6 0 yes 6.655 58 79
1 59 HIS QB 22 no 55.0 0.7 0.014 1.868 1.854 4 0 yes 1.823 14 25
1 60 HIS QB 30 yes 100.0 63.7 6.033 9.469 3.437 3 0 yes 2.701 17 19
1 66 ASN QB 9 no 60.0 1.7 0.934 56.002 55.068 6 0 yes 6.337 60 73
1 71 GLU QG 32 no 100.0 100.0 0.042 0.042 0.000 2 0 no 0.514 0 1
1 75 LYS QB 16 no 55.0 3.6 0.052 1.451 1.399 5 0 yes 1.828 8 11
1 79 ASP QB 15 no 55.0 100.0 0.002 0.002 0.000 5 0 no 0.000 0 0
1 84 MET QB 29 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 84 MET QG 28 no 90.0 36.9 0.001 0.003 0.002 3 0 no 0.128 0 0
1 88 CYS QB 21 no 90.0 10.3 2.250 21.912 19.662 4 0 yes 4.497 40 40
1 91 ASP QB 20 yes 100.0 33.6 17.562 52.296 34.733 4 0 yes 5.573 42 47
1 97 HIS QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 ASP QB 5 no 60.0 8.1 0.039 0.488 0.448 7 0 no 0.710 0 10
1 102 PHE QB 19 yes 100.0 62.8 0.197 0.313 0.117 4 0 no 0.526 0 1
1 106 PRO QD 27 no 50.0 1.2 0.838 70.964 70.126 3 0 yes 8.732 56 59
1 109 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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