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 |
|
|
603483 |
2n3e   |
25643 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n3e
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 64
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 10.9
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 18.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 23.204
_Stereo_assign_list.Total_e_high_states 58.209
_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 4 GLN QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 8 PRO QB 35 no 100.0 100.0 0.039 0.039 0.000 3 0 no 0.000 0 0
1 9 TRP QB 63 no 100.0 100.0 2.807 2.808 0.001 1 0 no 0.058 0 0
1 10 SER QB 27 no 70.0 4.2 0.141 3.316 3.175 4 1 no 0.368 0 0
1 11 SER QB 62 no 80.0 45.3 0.050 0.110 0.060 1 0 no 0.601 0 6
1 12 LYS QB 34 no 70.0 69.2 0.081 0.117 0.036 3 0 no 0.492 0 0
1 12 LYS QD 36 no 85.0 98.5 0.275 0.280 0.004 3 2 no 0.279 0 0
1 12 LYS QG 61 no 95.0 88.7 1.020 1.150 0.130 1 0 yes 1.611 1 1
1 14 ASN QB 11 no 60.0 51.9 0.263 0.506 0.244 7 0 no 0.888 0 9
1 18 PHE QB 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 ASN QB 10 no 55.0 48.8 0.242 0.495 0.254 7 0 yes 0.948 0 11
1 20 ASN QD 33 no 45.0 100.0 1.197 1.198 0.000 3 0 no 0.036 0 0
1 21 SER QB 12 no 65.0 39.4 0.293 0.744 0.451 7 1 yes 1.472 3 8
1 22 PHE QB 19 yes 100.0 83.4 2.335 2.800 0.465 5 1 no 0.012 0 0
1 28 ASN QB 60 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 PHE QB 57 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 33 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLN QB 23 yes 100.0 100.0 0.461 0.461 0.000 4 0 no 0.015 0 0
1 36 GLN QB 56 no 100.0 100.0 0.020 0.020 0.000 1 0 no 0.235 0 0
1 37 MET QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLU QB 55 no 100.0 100.0 0.007 0.007 0.000 1 0 no 0.132 0 0
1 38 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 44 GLY QA 18 no 100.0 99.9 0.040 0.040 0.000 5 0 no 0.614 0 1
1 54 MET QG 46 no 45.0 87.5 0.030 0.034 0.004 2 2 no 0.279 0 0
1 56 GLY QA 32 no 25.0 100.0 0.026 0.026 0.000 3 0 no 0.000 0 0
1 57 ARG QB 22 no 100.0 100.0 0.210 0.210 0.000 4 0 no 0.035 0 0
1 63 LEU QB 42 no 95.0 100.0 0.495 0.496 0.000 2 0 no 0.050 0 0
1 63 LEU QD 7 no 55.0 42.2 3.246 7.695 4.449 8 1 yes 2.858 44 50
1 66 LEU QD 6 no 65.0 65.3 1.839 2.816 0.976 8 0 yes 2.166 24 32
1 67 ASP QB 53 yes 85.0 63.5 0.307 0.483 0.176 1 0 yes 1.393 2 3
1 70 PHE QB 21 yes 100.0 100.0 0.152 0.152 0.000 4 0 no 0.000 0 0
1 73 SER QB 20 no 50.0 47.5 0.087 0.184 0.097 4 0 no 0.886 0 6
1 74 VAL QG 3 no 30.0 16.8 0.049 0.290 0.242 15 0 no 0.915 0 8
1 82 GLY QA 31 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 83 GLY QA 26 no 100.0 100.0 0.009 0.009 0.000 4 1 no 0.376 0 0
1 84 ASP QB 4 no 95.0 52.1 0.260 0.498 0.238 10 4 no 0.376 0 0
1 85 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 85 LEU QD 8 no 55.0 6.9 0.182 2.636 2.454 8 2 yes 2.248 15 26
1 86 GLY QA 28 no 100.0 0.0 0.000 0.091 0.091 4 2 no 0.000 0 0
1 87 VAL QG 2 no 80.0 53.3 2.349 4.405 2.056 19 5 yes 1.960 12 24
1 90 ASN QB 51 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 94 ASP QB 17 no 100.0 100.0 0.021 0.021 0.000 5 0 no 0.297 0 0
1 96 LEU QD 1 no 70.0 37.1 1.447 3.896 2.449 21 1 yes 1.982 28 51
1 100 PHE QB 16 yes 100.0 100.0 1.581 1.581 0.000 5 0 no 0.030 0 0
1 101 TYR QB 50 no 100.0 100.0 0.723 0.723 0.000 1 0 no 0.000 0 0
1 102 GLN QB 25 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 105 GLY QA 5 no 95.0 27.9 0.100 0.357 0.257 9 2 no 0.000 0 0
1 106 VAL QG 13 yes 100.0 100.0 1.595 1.595 0.000 7 2 no 0.000 0 0
1 107 VAL QG 24 yes 100.0 100.0 8.177 8.180 0.004 4 1 no 0.081 0 0
1 110 ARG QD 64 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 110 ARG QG 41 no 70.0 81.3 0.849 1.044 0.195 2 0 yes 1.011 1 5
1 112 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 116 ARG QB 40 no 45.0 58.0 0.223 0.385 0.162 2 0 yes 1.559 3 6
1 116 ARG QG 39 no 55.0 13.0 0.066 0.506 0.440 2 0 no 0.996 0 16
1 118 LEU QD 38 no 100.0 100.0 0.008 0.008 0.000 2 0 no 0.290 0 0
1 120 GLY QA 15 no 100.0 0.0 0.000 1.152 1.152 6 2 no 0.000 0 0
1 121 MET QG 30 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.003 0 0
1 122 PHE QB 29 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 124 GLN QG 37 no 55.0 100.0 0.045 0.045 0.000 2 0 no 0.000 0 0
1 126 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 128 ASN QB 47 no 55.0 97.8 0.256 0.262 0.006 1 0 no 0.241 0 0
1 130 VAL QG 9 no 70.0 32.3 1.404 4.341 2.937 7 0 yes 2.539 10 11
stop_
save_
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