Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
595508 | 2n7p RC | 25816 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n7p
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 50
_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 0.035
_Stereo_assign_list.Total_e_high_states 28.673
_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 1 PRO QB 49 no 80.0 100.0 1.000 1.000 0.000 2 0 no 0.052 0 0
1 6 TYR QB 45 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 8 GLY QA 44 no 5.0 99.8 0.068 0.068 0.000 3 0 no 0.025 0 0
1 9 PHE QB 25 no 15.0 100.0 0.005 0.005 0.000 6 1 no 0.000 0 0
1 10 ARG QB 18 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 14 GLY QA 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 ASP QB 1 no 90.0 99.0 0.268 0.270 0.003 14 3 no 0.087 0 0
1 19 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 LEU QB 14 no 100.0 100.0 1.160 1.161 0.000 8 0 no 0.050 0 0
1 26 GLN QB 12 no 100.0 99.9 2.807 2.809 0.002 9 1 no 0.077 0 0
1 26 GLN QE 39 no 25.0 100.0 0.060 0.060 0.000 4 1 no 0.000 0 0
1 28 VAL QG 11 no 100.0 99.9 1.635 1.635 0.001 9 1 no 0.058 0 0
1 30 GLN QE 50 no 10.0 99.7 0.010 0.010 0.000 1 1 no 0.017 0 0
1 32 TYR QB 30 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 34 GLY QA 38 no 85.0 99.9 1.599 1.600 0.002 4 1 no 0.120 0 0
1 37 GLY QA 24 no 100.0 99.7 1.673 1.678 0.005 6 1 no 0.178 0 0
1 38 GLY QA 23 no 45.0 99.9 0.999 1.000 0.001 6 0 no 0.086 0 0
1 41 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 MET QB 29 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 49 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 LEU QB 10 no 80.0 99.5 0.575 0.578 0.003 9 1 no 0.121 0 0
1 51 ARG QB 48 no 100.0 100.0 1.194 1.194 0.000 2 0 no 0.000 0 0
1 53 GLY QA 28 no 65.0 100.0 0.025 0.025 0.000 5 0 no 0.000 0 0
1 54 ASP QB 17 no 85.0 100.0 0.147 0.147 0.000 7 1 no 0.024 0 0
1 55 GLN QE 37 no 95.0 100.0 1.108 1.108 0.000 4 1 no 0.018 0 0
1 55 GLN QG 31 no 50.0 100.0 0.125 0.125 0.000 5 2 no 0.024 0 0
1 56 LEU QB 32 no 50.0 99.9 0.050 0.050 0.000 4 0 no 0.023 0 0
1 59 PHE QB 27 no 100.0 98.5 0.004 0.005 0.000 5 0 no 0.177 0 0
1 61 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 66 GLU QB 9 no 100.0 100.0 0.946 0.946 0.000 9 1 no 0.028 0 0
1 67 LEU QB 8 no 65.0 99.5 0.484 0.487 0.002 9 1 no 0.129 0 0
1 70 PHE QB 3 no 100.0 100.0 1.045 1.045 0.000 13 1 no 0.010 0 0
1 71 ASN QB 6 no 100.0 99.8 0.565 0.566 0.001 12 1 no 0.062 0 0
1 71 ASN QD 47 no 100.0 100.0 1.822 1.822 0.000 2 0 no 0.044 0 0
1 73 VAL QG 2 no 90.0 99.9 0.401 0.401 0.001 13 0 no 0.077 0 0
1 76 ARG QB 16 no 40.0 100.0 0.101 0.101 0.000 7 0 no 0.000 0 0
1 77 HIS QB 22 no 5.0 88.1 0.037 0.042 0.005 6 0 no 0.171 0 0
1 78 VAL QG 7 no 15.0 100.0 0.288 0.288 0.000 9 0 no 0.031 0 0
1 80 PRO QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 SER QB 13 no 70.0 100.0 0.541 0.541 0.000 8 0 no 0.007 0 0
1 85 PRO QB 42 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 88 PHE QB 21 no 95.0 99.9 1.648 1.650 0.002 6 0 no 0.118 0 0
1 89 SER QB 5 no 100.0 0.2 0.000 0.001 0.001 12 1 no 0.079 0 0
1 90 ARG QB 41 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 91 ASP QB 4 no 100.0 99.9 1.852 1.853 0.002 13 2 no 0.073 0 0
1 92 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 94 VAL QG 26 no 55.0 99.9 1.171 1.172 0.001 5 0 no 0.097 0 0
1 95 MET QB 15 no 90.0 99.9 0.553 0.554 0.001 7 0 no 0.123 0 0
1 95 MET QG 20 no 100.0 99.9 0.663 0.664 0.000 6 0 no 0.074 0 0
1 102 GLY QA 19 no 100.0 100.0 2.010 2.011 0.001 6 0 no 0.094 0 0
stop_
save_