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 |
|
|
463205 |
2k9p   |
15995 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k9p
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 57
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.498
_Stereo_assign_list.Total_e_high_states 21.665
_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 6 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
1 10 GLU QB 50 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.161 0 0
1 11 LEU QB 1 no 100.0 99.2 2.242 2.260 0.018 14 2 no 0.382 0 0
1 11 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.063 0 0
1 12 GLN QG 18 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.177 0 0
1 14 LEU QB 49 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.142 0 0
1 14 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 VAL QG 5 no 100.0 0.0 0.000 0.029 0.029 12 0 no 0.351 0 0
1 23 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 LEU QB 14 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.124 0 0
1 24 LEU QD 23 no 100.0 0.0 0.000 0.008 0.008 8 4 no 0.230 0 0
1 27 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.024 0 0
1 28 ARG QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.089 0 0
1 34 LEU QB 7 no 100.0 99.3 2.440 2.457 0.017 11 0 no 0.242 0 0
1 34 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 36 LEU QB 11 no 100.0 99.2 3.324 3.352 0.028 10 3 no 0.255 0 0
1 36 LEU QD 4 no 100.0 99.2 4.410 4.445 0.035 14 5 no 0.330 0 0
1 37 ILE QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 VAL QG 16 no 100.0 0.0 0.000 0.068 0.068 8 0 no 0.531 0 1
1 39 VAL QG 10 no 100.0 0.0 0.000 0.019 0.019 10 0 no 0.264 0 0
1 40 TRP QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 ARG QD 45 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.299 0 0
1 44 ARG QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ARG QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.084 0 0
1 47 LYS QB 43 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.152 0 0
1 47 LYS QG 54 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.107 0 0
1 49 PRO QB 8 no 100.0 72.6 3.044 4.191 1.147 11 2 yes 0.930 0 39
1 49 PRO QD 15 no 100.0 0.0 0.000 0.018 0.018 8 0 no 0.243 0 0
1 50 ILE QG 34 no 100.0 0.0 0.000 0.017 0.017 6 2 no 0.000 0 0
1 52 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 53 ILE QG 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 ASN QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLN QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.095 0 0
1 56 VAL QG 6 no 100.0 0.0 0.000 0.006 0.006 12 2 no 0.232 0 0
1 58 LEU QB 9 no 100.0 99.7 2.499 2.507 0.007 10 0 no 0.196 0 0
1 58 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 LEU QB 3 no 100.0 99.1 2.208 2.229 0.021 14 4 no 0.225 0 0
1 60 LEU QD 2 no 100.0 0.0 0.000 0.019 0.019 14 4 no 0.387 0 0
1 61 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LEU QB 22 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.163 0 0
1 67 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 68 TYR QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 LYS QB 13 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 70 LYS QD 20 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.119 0 0
1 71 TYR QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 LEU QB 19 no 100.0 0.0 0.000 0.011 0.011 8 4 no 0.191 0 0
1 73 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 75 ASN QB 25 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.097 0 0
1 76 TYR QB 24 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.086 0 0
1 77 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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