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 |
|
|
562069 |
2m3l   |
18967 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m3l
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 87
_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 0.261
_Stereo_assign_list.Total_e_high_states 0.261
_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 5 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
1 6 ARG QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 6 ARG QD 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 SER QB 23 no 0.0 0.0 0.000 0.002 0.002 10 8 no 0.110 0 0
1 8 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 9 TYR QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 GLY QA 3 no 100.0 0.0 0.000 0.001 0.001 24 16 no 0.070 0 0
1 13 LEU QB 41 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.146 0 0
1 13 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 36 16 no 0.000 0 0
1 14 GLU QG 21 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 16 ILE QG 55 no 100.0 0.0 0.000 0.061 0.061 4 0 no 0.550 0 1
1 18 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LYS QB 66 no 100.0 0.0 0.000 0.002 0.002 4 4 no 0.122 0 0
1 19 LYS QD 35 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.125 0 0
1 19 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 20 SER QB 20 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.055 0 0
1 21 LEU QB 11 no 100.0 0.0 0.000 0.001 0.001 14 8 no 0.060 0 0
1 21 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 34 24 no 0.023 0 0
1 22 TYR QB 54 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.176 0 0
1 23 ASP QB 10 no 100.0 0.0 0.000 0.004 0.004 14 8 no 0.122 0 0
1 24 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 27 ARG QB 34 no 95.0 0.0 0.000 0.001 0.001 6 0 no 0.116 0 0
1 27 ARG QD 17 no 100.0 0.0 0.000 0.008 0.008 12 4 no 0.208 0 0
1 27 ARG QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 28 CYS QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 ARG QB 40 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.140 0 0
1 32 GLN QB 65 no 100.0 0.0 0.000 0.003 0.003 4 4 no 0.096 0 0
1 32 GLN QE 29 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.160 0 0
1 32 GLN QG 64 no 100.0 0.0 0.000 0.002 0.002 4 4 no 0.110 0 0
1 33 ARG QB 83 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.117 0 0
1 33 ARG QD 51 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.160 0 0
1 34 PRO QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 34 PRO QD 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 22 4 no 0.000 0 0
1 36 GLY QA 30 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.018 0 0
1 37 PRO QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.018 0 0
1 37 PRO QG 39 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.021 0 0
1 38 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 38 GLU QG 78 no 0.0 0.0 0.000 0.013 0.013 2 0 no 0.330 0 0
1 39 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 39 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LYS QB 12 no 100.0 0.0 0.000 0.000 0.000 14 12 no 0.050 0 0
1 40 LYS QE 16 no 100.0 0.0 0.000 0.004 0.004 12 4 no 0.119 0 0
1 41 GLN QB 63 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 41 GLN QE 6 no 100.0 0.0 0.000 0.008 0.008 18 8 no 0.191 0 0
1 41 GLN QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 43 LEU QB 15 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 43 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 44 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 20 12 no 0.000 0 0
1 45 ASP QB 7 no 100.0 0.0 0.000 0.005 0.005 14 4 no 0.126 0 0
1 46 GLU QG 38 no 100.0 0.0 0.000 0.005 0.005 6 4 no 0.126 0 0
1 47 LYS QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LYS QG 75 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.150 0 0
1 48 LYS QB 8 no 100.0 0.0 0.000 0.002 0.002 14 8 no 0.090 0 0
1 48 LYS QD 74 no 0.0 0.0 0.000 0.005 0.005 2 0 no 0.113 0 0
1 49 ARG QB 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.044 0 0
1 49 ARG QD 26 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.110 0 0
1 49 ARG QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PHE QB 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 51 HIS QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 GLU QG 33 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.064 0 0
1 55 GLY QA 42 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.009 0 0
1 56 ARG QB 45 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.075 0 0
1 56 ARG QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 TRP QB 24 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.074 0 0
1 59 GLY QA 14 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 60 GLN QG 19 no 100.0 0.0 0.000 0.015 0.015 10 0 no 0.199 0 0
1 61 CYS QB 25 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.127 0 0
1 63 ASN QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 63 ASN QD 32 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.096 0 0
1 64 CYS QB 62 no 100.0 0.0 0.000 0.003 0.003 4 4 no 0.140 0 0
1 65 TRP QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 GLN QE 31 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.240 0 0
1 67 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 67 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.067 0 0
1 69 ARG QD 68 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.162 0 0
1 70 GLN QB 61 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 70 GLN QE 22 no 100.0 0.0 0.000 0.013 0.013 10 8 no 0.294 0 0
1 70 GLN QG 60 no 0.0 0.0 0.000 0.006 0.006 4 4 no 0.190 0 0
1 72 ASN QB 36 no 0.0 0.0 0.000 0.020 0.020 6 4 no 0.211 0 0
1 72 ASN QD 59 no 100.0 0.0 0.000 0.020 0.020 4 4 no 0.211 0 0
1 73 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 GLN QG 67 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.111 0 0
stop_
save_
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