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 |
|
|
618181 |
5xk5   |
36082 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5xk5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 55
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 1.015
_Stereo_assign_list.Total_e_high_states 81.250
_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 2 GLN QB 24 no 63.3 15.9 0.002 0.013 0.011 5 0 no 0.204 0 0
1 4 PHE QB 13 no 100.0 100.0 0.140 0.140 0.000 8 1 no 0.000 0 0
1 4 PHE QD 44 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.049 0 0
1 5 VAL QG 3 no 100.0 97.9 4.738 4.843 0.104 12 2 no 0.194 0 0
1 6 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 15 LEU QB 21 no 100.0 100.0 0.539 0.539 0.000 6 2 no 0.000 0 0
1 15 LEU QD 22 no 100.0 98.7 1.995 2.021 0.026 6 3 no 0.274 0 0
1 17 VAL QG 1 no 100.0 96.3 5.853 6.080 0.227 15 2 no 0.373 0 0
1 18 GLU QB 33 no 100.0 100.0 0.133 0.133 0.000 3 0 no 0.000 0 0
1 19 PRO QD 53 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 ASP QB 14 no 100.0 73.4 0.360 0.490 0.131 8 2 no 0.352 0 0
1 23 ILE QG 26 no 70.0 95.6 0.010 0.010 0.000 5 2 no 0.051 0 0
1 25 ASN QB 18 no 40.0 18.8 0.008 0.041 0.033 7 0 no 0.290 0 0
1 26 VAL QG 10 no 100.0 98.1 3.975 4.052 0.077 9 2 no 0.352 0 0
1 27 LYS QB 52 no 100.0 100.0 0.110 0.110 0.000 1 0 no 0.000 0 0
1 29 LYS QB 34 no 100.0 99.9 0.117 0.117 0.000 3 1 no 0.044 0 0
1 29 LYS QD 45 no 100.0 93.2 0.650 0.698 0.047 2 2 no 0.373 0 0
1 29 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 GLN QB 19 no 100.0 100.0 0.001 0.001 0.000 6 0 no 0.087 0 0
1 33 LYS QB 39 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.052 0 0
1 33 LYS QG 38 no 33.3 93.8 0.018 0.019 0.001 2 0 no 0.094 0 0
1 35 GLY QA 23 no 100.0 99.9 0.149 0.149 0.000 5 0 no 0.024 0 0
1 36 ILE QG 50 no 33.3 95.3 0.025 0.026 0.001 1 0 no 0.089 0 0
1 38 PRO QG 43 no 80.0 64.4 0.135 0.210 0.075 2 1 no 0.318 0 0
1 40 GLN QB 49 no 100.0 99.1 0.802 0.809 0.007 1 0 no 0.194 0 0
1 42 ARG QD 42 no 50.0 98.2 0.315 0.320 0.006 2 1 no 0.171 0 0
1 42 ARG QG 41 no 100.0 99.7 1.005 1.009 0.004 2 1 no 0.171 0 0
1 43 LEU QB 17 no 100.0 98.1 0.055 0.056 0.001 8 3 no 0.105 0 0
1 43 LEU QD 9 no 100.0 100.0 5.581 5.581 0.000 9 2 no 0.037 0 0
1 45 PHE QB 4 no 100.0 97.5 0.088 0.090 0.002 12 6 no 0.197 0 0
1 45 PHE QD 35 no 100.0 100.0 0.179 0.179 0.000 3 2 no 0.026 0 0
1 47 GLY QA 32 no 66.7 100.0 0.004 0.004 0.000 3 0 no 0.000 0 0
1 49 GLN QB 31 no 53.3 8.3 0.003 0.042 0.038 3 0 no 0.272 0 0
1 49 GLN QG 37 no 56.7 99.1 0.314 0.317 0.003 2 0 no 0.107 0 0
1 50 LEU QB 16 no 100.0 100.0 0.000 0.000 0.000 8 3 no 0.018 0 0
1 50 LEU QD 5 no 100.0 99.6 0.594 0.596 0.003 11 7 no 0.197 0 0
1 51 GLU QB 40 no 93.3 95.1 0.282 0.297 0.015 2 1 no 0.220 0 0
1 51 GLU QG 48 no 100.0 97.3 1.386 1.424 0.038 1 0 no 0.238 0 0
1 52 ASP QB 47 no 100.0 100.0 0.546 0.546 0.000 1 0 no 0.000 0 0
1 56 LEU QB 11 no 100.0 100.0 0.671 0.671 0.000 9 3 no 0.000 0 0
1 56 LEU QD 2 no 100.0 99.7 6.575 6.595 0.020 13 4 no 0.172 0 0
1 58 ASP QB 20 no 100.0 100.0 0.111 0.111 0.000 6 1 no 0.000 0 0
1 59 TYR QB 7 no 56.7 60.4 0.006 0.010 0.004 9 1 no 0.133 0 0
1 59 TYR QD 55 no 100.0 100.0 2.867 2.867 0.000 1 1 no 0.000 0 0
1 59 TYR QE 27 no 100.0 100.0 30.385 30.385 0.000 5 5 no 0.051 0 0
1 60 ASN QB 30 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 61 ILE QG 12 no 100.0 100.0 0.026 0.026 0.000 8 1 no 0.229 0 0
1 62 GLN QB 36 no 100.0 84.2 0.017 0.020 0.003 2 0 no 0.060 0 0
1 62 GLN QG 46 no 96.7 99.8 0.001 0.001 0.000 1 0 no 0.117 0 0
1 67 LEU QD 8 no 100.0 99.6 2.582 2.591 0.009 9 2 no 0.271 0 0
1 68 HIS QB 6 no 100.0 99.8 0.852 0.853 0.001 9 1 no 0.089 0 0
1 69 LEU QB 15 no 100.0 99.6 0.459 0.461 0.002 8 3 no 0.119 0 0
1 69 LEU QD 25 no 100.0 90.0 0.558 0.620 0.062 5 1 no 0.296 0 0
1 71 LEU QB 29 no 46.7 49.2 0.009 0.018 0.009 3 0 no 0.149 0 0
1 71 LEU QD 28 no 100.0 98.9 5.003 5.058 0.055 4 0 no 0.452 0 0
stop_
save_
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