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 |
|
|
536416 |
2lm2   |
18096 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lm2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 80
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.5
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 8.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 26.951
_Stereo_assign_list.Total_e_high_states 142.503
_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 6 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 7 PRO QB 63 no 90.0 100.0 0.020 0.020 0.000 2 0 no 0.000 0 0
1 7 PRO QD 10 no 100.0 100.0 0.854 0.854 0.000 7 2 no 0.000 0 0
1 7 PRO QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 PHE QD 75 no 50.0 68.6 0.051 0.074 0.023 1 0 no 0.345 0 0
1 10 TYR QD 12 no 55.0 52.2 6.228 11.930 5.702 6 0 yes 3.545 43 43
1 10 TYR QE 61 no 55.0 67.3 6.649 9.884 3.235 2 0 yes 3.755 22 22
1 14 LEU QD 74 no 65.0 100.0 0.292 0.292 0.000 1 0 no 0.000 0 0
1 19 VAL QG 80 no 100.0 100.0 1.943 1.943 0.000 1 1 no 0.000 0 0
1 24 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ILE QG 3 no 100.0 100.0 2.706 2.706 0.000 9 2 no 0.001 0 0
1 28 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 29 PHE QB 32 no 100.0 33.5 0.083 0.249 0.165 3 1 no 0.000 0 0
1 29 PHE QD 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 TYR QB 4 no 95.0 100.0 0.308 0.308 0.000 8 0 no 0.000 0 0
1 30 TYR QD 31 no 90.0 95.8 10.934 11.419 0.484 3 1 yes 1.656 4 6
1 30 TYR QE 73 no 80.0 86.0 1.263 1.469 0.205 1 0 yes 1.473 2 2
1 38 LYS QD 79 no 100.0 100.0 1.082 1.082 0.000 1 1 no 0.000 0 0
1 39 MET QG 78 no 15.0 100.0 0.011 0.011 0.000 1 1 no 0.000 0 0
1 42 CYS QB 72 no 70.0 100.0 0.177 0.177 0.000 1 0 no 0.000 0 0
1 45 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 LEU QD 71 no 15.0 100.0 0.219 0.219 0.000 1 0 no 0.000 0 0
1 51 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 PHE QD 13 no 100.0 100.0 17.543 17.543 0.000 5 0 no 0.000 0 0
1 55 LEU QD 70 no 55.0 100.0 0.283 0.283 0.000 1 0 no 0.000 0 0
1 56 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 PRO QD 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 PRO QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 VAL QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 GLU QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 TYR QD 50 no 95.0 92.7 0.291 0.314 0.023 2 0 no 0.677 0 1
1 73 TYR QE 65 no 95.0 89.6 7.064 7.886 0.821 2 1 yes 2.985 2 2
1 74 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 MET QB 20 no 95.0 100.0 0.638 0.638 0.000 4 0 no 0.000 0 0
1 75 MET QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 PHE QD 28 no 100.0 100.0 2.629 2.629 0.000 3 0 no 0.000 0 0
1 79 VAL QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LEU QD 64 no 70.0 100.0 1.266 1.266 0.000 2 1 no 0.000 0 0
1 93 ASN QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 VAL QG 11 no 100.0 100.0 0.441 0.441 0.000 6 0 no 0.000 0 0
1 97 ARG QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 PRO QB 69 no 100.0 100.0 0.486 0.486 0.000 1 0 no 0.000 0 0
1 99 PRO QD 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 PRO QG 41 no 100.0 100.0 0.345 0.345 0.000 2 0 no 0.000 0 0
1 109 ILE QG 6 no 90.0 99.6 0.808 0.811 0.004 7 0 no 0.183 0 0
1 110 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 ARG QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 PHE QD 38 yes 95.0 93.4 0.275 0.295 0.019 2 0 no 0.624 0 1
1 114 LEU QB 25 no 100.0 100.0 1.606 1.606 0.000 4 1 no 0.001 0 0
1 114 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 117 PHE QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 PHE QD 30 no 100.0 100.0 2.261 2.261 0.000 3 1 no 0.006 0 0
1 118 VAL QG 77 no 100.0 100.0 2.437 2.437 0.000 1 1 no 0.000 0 0
1 119 PHE QD 27 no 100.0 100.0 0.161 0.161 0.000 3 0 no 0.000 0 0
1 120 VAL QG 2 no 100.0 100.0 6.048 6.048 0.000 9 1 no 0.000 0 0
1 121 CYS QB 76 no 65.0 100.0 0.212 0.212 0.000 1 1 no 0.000 0 0
1 122 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 PHE QD 34 no 70.0 30.6 0.248 0.810 0.563 2 0 yes 1.477 7 14
1 128 MET QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 128 MET QG 29 no 50.0 19.1 0.173 0.903 0.731 3 1 yes 3.822 1 1
1 129 PHE QB 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 129 PHE QD 68 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 130 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 131 GLN QB 66 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 131 GLN QE 26 no 100.0 99.9 1.468 1.469 0.002 3 0 no 0.103 0 0
1 132 PRO QB 14 no 100.0 100.0 0.251 0.251 0.000 5 1 no 0.008 0 0
1 132 PRO QD 9 no 100.0 100.0 0.714 0.714 0.000 7 2 no 0.000 0 0
1 133 LEU QB 5 no 100.0 49.0 8.383 17.113 8.730 8 3 no 0.036 0 0
1 133 LEU QD 1 no 100.0 45.1 5.124 11.361 6.237 11 4 no 0.008 0 0
1 134 PHE QB 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 134 PHE QD 8 yes 100.0 100.0 19.776 19.776 0.000 7 2 no 0.000 0 0
1 135 GLN QB 7 no 100.0 99.0 0.632 0.638 0.006 7 1 no 0.199 0 0
1 135 GLN QE 24 no 100.0 100.0 1.168 1.168 0.000 4 1 no 0.000 0 0
stop_
save_
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