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 |
|
|
557718 |
2lys   |
17898 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lys
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 39
_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 20
_Stereo_assign_list.Total_e_low_states 0.429
_Stereo_assign_list.Total_e_high_states 31.345
_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 ILE QG 14 no 15.0 78.5 0.015 0.019 0.004 4 0 no 0.227 0 0
1 6 LEU QD 1 no 100.0 99.5 11.943 12.001 0.057 17 5 no 0.335 0 0
1 7 LYS QD 39 no 50.0 93.9 0.218 0.232 0.014 1 1 no 0.308 0 0
1 7 LYS QE 16 no 85.0 94.3 0.100 0.106 0.006 4 4 no 0.135 0 0
1 7 LYS QG 9 no 50.0 56.8 0.041 0.072 0.031 6 4 no 0.406 0 0
1 8 LEU QD 4 no 100.0 99.3 3.325 3.349 0.024 7 3 no 0.308 0 0
1 9 ILE QG 21 no 95.0 99.5 1.191 1.198 0.006 3 1 no 0.197 0 0
1 10 ARG QD 30 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.239 0 0
1 12 LYS QB 34 no 5.0 100.0 0.007 0.007 0.000 2 2 no 0.000 0 0
1 12 LYS QE 2 no 95.0 98.9 1.229 1.243 0.014 9 3 no 0.205 0 0
1 12 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 13 LYS QB 8 no 70.0 98.4 0.379 0.385 0.006 6 4 no 0.191 0 0
1 13 LYS QD 23 no 55.0 96.7 0.367 0.379 0.013 3 3 no 0.223 0 0
1 13 LYS QE 7 no 90.0 99.2 0.925 0.932 0.007 6 2 no 0.191 0 0
1 13 LYS QG 15 no 60.0 97.8 0.226 0.231 0.005 4 2 no 0.182 0 0
1 15 ILE QG 13 no 100.0 3.7 0.000 0.008 0.008 4 0 no 0.143 0 0
1 20 LEU QD 20 no 100.0 99.7 2.643 2.650 0.007 3 1 no 0.209 0 0
1 23 LEU QD 29 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.128 0 0
1 24 LEU QD 3 no 75.0 95.1 1.101 1.157 0.056 8 5 no 0.460 0 0
1 26 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 27 SER QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ARG QB 36 no 60.0 97.2 0.882 0.908 0.025 1 0 no 0.397 0 0
1 28 ARG QD 33 no 40.0 98.6 0.247 0.251 0.003 2 2 no 0.180 0 0
1 28 ARG QG 22 no 45.0 97.4 0.153 0.157 0.004 3 3 no 0.141 0 0
1 31 ILE QG 11 no 100.0 0.0 0.000 0.016 0.016 5 0 no 0.357 0 0
1 36 LYS QD 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 38 LYS QD 6 no 80.0 98.2 1.048 1.067 0.019 6 0 no 0.248 0 0
1 38 LYS QE 31 no 40.0 99.4 0.203 0.204 0.001 2 1 no 0.126 0 0
1 38 LYS QG 19 no 80.0 97.6 0.608 0.623 0.015 3 1 no 0.378 0 0
1 43 LEU QD 35 no 70.0 99.1 1.091 1.101 0.010 1 0 no 0.277 0 0
1 45 LEU QD 17 no 50.0 93.1 0.110 0.118 0.008 3 0 no 0.223 0 0
1 47 LEU QD 18 no 25.0 98.1 0.083 0.084 0.002 3 1 no 0.093 0 0
1 51 TYR QD 26 no 10.0 99.7 0.003 0.003 0.000 2 0 no 0.012 0 0
1 53 LEU QD 5 no 75.0 92.5 0.351 0.379 0.029 7 5 no 0.297 0 0
1 54 ASN QB 12 no 75.0 99.2 0.837 0.844 0.007 5 2 no 0.223 0 0
1 54 ASN QD 38 no 60.0 99.5 1.418 1.425 0.007 1 1 no 0.187 0 0
1 57 LEU QD 10 no 25.0 91.5 0.173 0.189 0.016 6 5 no 0.240 0 0
1 62 GLN QG 25 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.198 0 0
1 64 GLN QG 24 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.080 0 0
stop_
save_
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