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 |
|
|
611330 |
5tr5   |
30197 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5tr5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 64
_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 25
_Stereo_assign_list.Total_e_low_states 0.160
_Stereo_assign_list.Total_e_high_states 96.839
_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 MET QB 41 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.144 0 0
1 2 ILE QG 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.052 0 0
1 3 VAL QG 3 no 100.0 99.9 11.499 11.507 0.008 26 2 no 0.135 0 0
1 5 VAL QG 7 no 100.0 0.0 0.000 0.040 0.040 14 2 no 0.296 0 0
1 6 ARG QB 61 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.212 0 0
1 7 PHE QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 13 PHE QB 64 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 14 PRO QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 PRO QD 18 no 100.0 99.8 0.406 0.407 0.001 8 2 no 0.075 0 0
1 15 VAL QG 11 no 100.0 100.0 6.197 6.197 0.000 12 3 no 0.068 0 0
1 16 GLU QB 60 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.120 0 0
1 17 VAL QG 5 no 100.0 99.9 12.034 12.041 0.007 22 5 no 0.148 0 0
1 18 ASP QB 38 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.113 0 0
1 20 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 PHE QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 LEU QB 13 no 100.0 99.8 1.842 1.845 0.003 12 6 no 0.111 0 0
1 26 LEU QD 14 no 100.0 0.0 0.000 0.007 0.007 10 4 no 0.178 0 0
1 27 LYS QB 17 no 100.0 99.7 2.794 2.801 0.007 8 2 no 0.156 0 0
1 27 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLU QB 16 no 100.0 99.0 1.510 1.525 0.015 8 1 no 0.207 0 0
1 28 GLU QG 25 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.258 0 0
1 29 VAL QG 6 no 100.0 100.0 13.604 13.606 0.002 17 3 no 0.138 0 0
1 30 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.015 0 0
1 32 LYS QG 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 ARG QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLN QB 42 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.015 0 0
1 34 GLN QG 35 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.180 0 0
1 36 VAL QG 1 no 100.0 99.9 11.027 11.039 0.012 28 10 no 0.161 0 0
1 37 PRO QB 28 no 64.0 100.0 0.158 0.158 0.000 5 0 no 0.000 0 0
1 37 PRO QD 19 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.082 0 0
1 39 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLN QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LEU QB 12 no 100.0 100.0 0.365 0.365 0.000 12 4 no 0.000 0 0
1 41 LEU QD 2 no 100.0 100.0 22.310 22.310 0.001 27 7 no 0.102 0 0
1 42 ARG QD 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 43 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.074 0 0
1 48 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 50 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.057 0 0
1 51 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ARG QG 32 no 92.0 99.8 1.828 1.831 0.004 4 0 no 0.159 0 0
1 53 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 TRP QB 23 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.234 0 0
1 56 VAL QG 4 no 100.0 99.9 11.105 11.112 0.006 26 5 no 0.124 0 0
1 57 GLN QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 58 ASN QB 30 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.100 0 0
1 60 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 61 LEU QB 20 no 100.0 0.0 0.000 0.002 0.002 8 6 no 0.135 0 0
1 61 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.027 0 0
1 62 ASP QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 GLN QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 GLN QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ILE QG 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 67 VAL QG 15 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.132 0 0
1 68 HIS QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 71 GLN QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 GLN QE 63 no 0.0 0.0 0.000 0.001 0.001 2 2 no 0.145 0 0
1 71 GLN QG 62 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 73 PRO QD 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.080 0 0
stop_
save_
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