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 |
|
|
383913 |
1k45   |
5181 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1k45
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.4
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.4
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 2.442
_Stereo_assign_list.Total_e_high_states 240.706
_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 3 VAL QG 25 no 100.0 40.1 0.000 0.000 0.000 7 0 no 0.008 0 0
1 17 VAL QG 31 no 100.0 99.9 3.474 3.476 0.002 5 0 no 0.041 0 0
1 18 VAL QG 17 no 100.0 99.9 17.311 17.330 0.018 13 4 no 0.121 0 0
1 21 LEU QD 10 no 100.0 99.6 3.603 3.618 0.014 17 5 no 0.080 0 0
1 25 VAL QG 28 no 100.0 75.9 1.823 2.401 0.578 6 0 yes 0.760 0 1
1 30 LEU QD 14 no 100.0 99.9 12.502 12.513 0.011 15 1 no 0.096 0 0
1 32 VAL QG 16 no 100.0 99.9 4.015 4.020 0.005 14 2 no 0.050 0 0
1 36 VAL QG 15 no 100.0 99.1 7.281 7.348 0.067 14 2 no 0.259 0 0
1 41 VAL QG 23 no 100.0 99.9 16.397 16.407 0.010 8 0 no 0.089 0 0
1 42 PHE QB 12 no 100.0 96.0 2.412 2.514 0.101 16 9 no 0.312 0 0
1 45 LEU QD 27 no 100.0 99.7 0.936 0.939 0.003 6 0 no 0.051 0 0
1 56 VAL QG 6 no 100.0 100.0 11.751 11.756 0.005 19 0 no 0.064 0 0
1 57 LEU QD 8 no 100.0 99.9 20.518 20.531 0.013 18 3 no 0.067 0 0
1 59 VAL QG 3 no 100.0 97.4 4.650 4.775 0.125 25 1 no 0.351 0 0
1 61 VAL QG 29 no 100.0 100.0 5.904 5.904 0.000 6 1 no 0.007 0 0
1 64 VAL QG 9 no 100.0 100.0 7.967 7.971 0.004 17 2 no 0.037 0 0
1 68 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 68 PRO QG 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 69 TRP QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 VAL QG 5 no 100.0 100.0 6.871 6.872 0.001 22 2 no 0.022 0 0
1 80 VAL QG 2 no 100.0 100.0 14.056 14.058 0.001 26 4 no 0.029 0 0
1 84 VAL QG 19 no 100.0 98.9 6.399 6.470 0.070 10 0 no 0.259 0 0
1 91 TRP QB 26 no 100.0 99.8 0.481 0.482 0.001 6 0 no 0.027 0 0
1 97 ASP QB 36 no 100.0 1.0 0.002 0.214 0.212 2 2 no 0.461 0 0
1 100 VAL QG 4 no 100.0 99.9 17.404 17.419 0.015 22 1 no 0.079 0 0
1 101 VAL QG 1 no 100.0 99.9 14.386 14.401 0.015 26 2 no 0.067 0 0
1 103 PHE QB 30 no 100.0 100.0 2.281 2.281 0.000 6 2 no 0.013 0 0
1 105 VAL QG 7 no 100.0 98.6 7.358 7.464 0.106 19 1 no 0.279 0 0
1 107 ASN QB 42 no 100.0 100.0 0.668 0.668 0.000 1 1 no 0.000 0 0
1 107 ASN QD 34 yes 100.0 100.0 0.767 0.767 0.000 4 1 no 0.000 0 0
1 113 TYR QB 24 no 100.0 5.2 0.042 0.809 0.767 8 2 no 0.009 0 0
1 116 LEU QD 21 no 100.0 100.0 12.586 12.587 0.001 10 3 no 0.024 0 0
1 128 PHE QB 32 no 100.0 98.9 1.608 1.626 0.018 5 1 no 0.107 0 0
1 134 VAL QG 20 no 100.0 100.0 6.875 6.878 0.003 10 2 no 0.045 0 0
1 140 VAL QG 18 no 100.0 100.0 5.495 5.496 0.001 10 0 no 0.029 0 0
1 142 ARG QD 38 no 100.0 100.0 2.236 2.237 0.000 1 0 no 0.011 0 0
1 148 GLY QA 37 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.040 0 0
1 152 ASN QD 41 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 153 VAL QG 13 no 100.0 98.9 5.291 5.349 0.057 15 1 no 0.232 0 0
1 155 ASN QD 35 no 100.0 0.0 0.000 0.212 0.212 2 2 no 0.461 0 0
1 158 TYR QB 22 no 100.0 100.0 1.258 1.258 0.000 9 0 no 0.004 0 0
1 162 LEU QD 11 no 100.0 100.0 11.649 11.654 0.005 16 0 no 0.060 0 0
stop_
save_
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