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 |
|
|
622014 |
5tmx   |
30192 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5tmx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 62
_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 10
_Stereo_assign_list.Total_e_low_states 0.038
_Stereo_assign_list.Total_e_high_states 40.254
_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 13 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 15 PHE QB 56 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.026 0 0
1 17 LEU QD 12 no 100.0 100.0 4.806 4.807 0.001 10 6 no 0.066 0 0
1 20 GLU QB 6 no 100.0 100.0 6.488 6.490 0.002 13 8 no 0.063 0 0
1 20 GLU QG 11 no 100.0 99.8 1.644 1.648 0.004 10 4 no 0.090 0 0
1 21 TRP QB 5 no 100.0 99.9 2.172 2.174 0.002 13 4 no 0.066 0 0
1 22 VAL QG 53 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 24 LEU QB 62 no 100.0 100.0 0.001 0.001 0.000 1 1 no 0.041 0 0
1 24 LEU QD 4 no 100.0 0.0 0.000 0.001 0.001 13 0 no 0.035 0 0
1 25 MET QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.008 0 0
1 32 ASN QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ILE QG 50 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.052 0 0
1 34 SER QB 29 no 100.0 100.0 1.601 1.602 0.001 4 2 no 0.044 0 0
1 35 PRO QB 9 no 100.0 99.8 0.867 0.868 0.002 11 7 no 0.063 0 0
1 35 PRO QD 49 no 70.0 99.9 0.006 0.006 0.000 2 0 no 0.007 0 0
1 35 PRO QG 24 no 100.0 100.0 1.587 1.588 0.001 5 4 no 0.045 0 0
1 36 GLU QB 28 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.004 0 0
1 37 GLU QB 15 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.032 0 0
1 38 ILE QG 48 no 100.0 100.0 0.944 0.944 0.000 2 0 no 0.021 0 0
1 39 ARG QD 33 no 10.0 23.6 0.000 0.001 0.001 3 0 no 0.054 0 0
1 39 ARG QG 60 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 40 LYS QG 17 no 30.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 TYR QB 19 no 100.0 99.9 1.025 1.026 0.001 6 2 no 0.044 0 0
1 42 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.019 0 0
1 44 LEU QB 23 no 100.0 100.0 0.006 0.006 0.000 5 2 no 0.136 0 0
1 44 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 45 ASN QB 2 no 100.0 99.7 0.365 0.366 0.001 14 2 no 0.044 0 0
1 51 PRO QB 46 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.123 0 0
1 52 GLY QA 59 no 10.0 87.2 0.000 0.000 0.000 1 0 no 0.012 0 0
2 13 GLU QB 45 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.082 0 0
2 13 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
2 17 LEU QD 34 no 80.0 100.0 2.192 2.192 0.000 3 2 no 0.024 0 0
2 20 GLU QB 8 no 100.0 100.0 6.334 6.336 0.002 11 7 no 0.064 0 0
2 20 GLU QG 10 no 100.0 99.7 1.631 1.635 0.004 10 4 no 0.076 0 0
2 21 TRP QB 13 no 100.0 99.9 2.093 2.095 0.002 9 3 no 0.064 0 0
2 22 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
2 24 LEU QB 61 no 100.0 100.0 0.002 0.002 0.000 1 1 no 0.063 0 0
2 24 LEU QD 3 no 0.0 0.0 0.000 0.001 0.001 13 0 no 0.050 0 0
2 25 MET QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
2 27 GLU QB 30 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 32 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 33 ILE QG 40 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.062 0 0
2 34 SER QB 26 no 90.0 99.9 1.564 1.565 0.002 4 2 no 0.077 0 0
2 35 PRO QB 7 no 100.0 99.9 1.061 1.062 0.001 12 7 no 0.051 0 0
2 35 PRO QD 39 no 90.0 99.4 0.017 0.017 0.000 2 0 no 0.020 0 0
2 35 PRO QG 21 no 100.0 99.9 1.513 1.514 0.001 6 4 no 0.059 0 0
2 36 GLU QB 25 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 37 GLU QB 14 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
2 38 ILE QG 38 no 100.0 100.0 0.980 0.980 0.000 2 0 no 0.028 0 0
2 39 ARG QD 32 no 90.0 64.6 0.000 0.000 0.000 3 0 no 0.030 0 0
2 39 ARG QG 58 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 40 LYS QG 16 no 10.0 100.0 0.001 0.001 0.000 6 0 no 0.000 0 0
2 41 TYR QB 18 no 100.0 99.9 0.914 0.915 0.001 6 2 no 0.045 0 0
2 42 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
2 42 LEU QD 20 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.072 0 0
2 44 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 45 ASN QB 1 no 100.0 99.5 0.400 0.402 0.002 14 2 no 0.076 0 0
2 51 PRO QB 35 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.059 0 0
2 52 GLY QA 57 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.031 0 0
stop_
save_
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