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 |
|
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548869 |
2lw4   |
18605 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lw4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 94
_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 0.436
_Stereo_assign_list.Total_e_high_states 91.910
_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 4 PRO QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 PRO QB 57 no 55.0 80.5 0.046 0.057 0.011 4 1 no 0.308 0 0
1 6 PRO QD 56 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.102 0 0
1 6 PRO QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 VAL QG 15 no 95.0 93.5 0.319 0.341 0.022 9 1 no 0.308 0 0
1 12 VAL QG 10 no 100.0 99.7 6.023 6.043 0.020 17 0 no 0.325 0 0
1 13 ARG QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ASN QB 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.043 0 0
1 14 ASN QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 GLU QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 18 GLU QG 32 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.085 0 0
1 19 MET QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 LEU QD 6 no 100.0 100.0 19.953 19.958 0.005 21 2 no 0.205 0 0
1 24 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LEU QD 8 no 100.0 100.0 18.249 18.250 0.002 20 4 no 0.166 0 0
1 27 ASP QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 HIS QB 61 no 25.0 28.5 0.008 0.029 0.021 4 2 no 0.185 0 0
1 30 HIS QB 60 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.050 0 0
1 31 VAL QG 13 no 100.0 100.0 2.821 2.822 0.001 14 2 no 0.103 0 0
1 33 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 CYS QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 38 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.074 0 0
1 39 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 40 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 40 LEU QD 2 no 100.0 99.5 4.061 4.080 0.019 24 2 no 0.266 0 0
1 41 SER QB 21 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 43 GLN QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLN QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 ILE QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLU QB 59 no 0.0 0.0 0.000 0.003 0.003 4 2 no 0.129 0 0
1 47 CYS QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 PHE QB 63 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 50 ARG QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ARG QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 VAL QG 1 no 100.0 99.1 8.739 8.820 0.081 37 6 no 0.441 0 0
1 54 ASN QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LYS QG 94 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 59 TYR QB 36 no 100.0 93.0 0.776 0.835 0.059 6 4 no 0.441 0 0
1 60 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ASN QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 VAL QG 4 no 100.0 100.0 3.561 3.563 0.001 23 0 no 0.112 0 0
1 64 ARG QG 18 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.250 0 0
1 65 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 ASN QB 34 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.074 0 0
1 69 ASN QD 48 no 20.0 88.7 0.097 0.110 0.012 4 0 no 0.436 0 0
1 70 LEU QB 24 no 60.0 100.0 0.003 0.003 0.000 7 3 no 0.000 0 0
1 70 LEU QD 7 no 100.0 99.1 8.102 8.177 0.075 20 3 no 0.440 0 0
1 72 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LYS QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 ASN QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 ASN QD 35 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.181 0 0
1 76 PRO QD 37 no 30.0 98.6 0.006 0.006 0.000 5 0 no 0.042 0 0
1 77 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LEU QD 5 no 100.0 100.0 6.602 6.605 0.003 22 6 no 0.133 0 0
1 80 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 ASN QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 81 ASN QD 46 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 VAL QG 12 no 100.0 100.0 3.900 3.900 0.000 15 0 no 0.000 0 0
1 83 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 LEU QD 9 no 100.0 99.3 4.321 4.352 0.031 18 2 no 0.612 0 1
1 84 CYS QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.079 0 0
1 87 ILE QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 PRO QD 44 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.124 0 0
1 90 GLN QB 43 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.062 0 0
1 90 GLN QE 62 no 100.0 0.0 0.000 0.004 0.004 4 4 no 0.173 0 0
1 90 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 GLN QB 14 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.102 0 0
1 91 GLN QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 VAL QG 3 no 100.0 99.4 0.807 0.812 0.005 24 5 no 0.173 0 0
1 95 MET QB 23 no 25.0 99.9 0.036 0.036 0.000 7 1 no 0.029 0 0
1 95 MET QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 100 MET QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 MET QG 26 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.113 0 0
1 103 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 GLU QG 20 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.035 0 0
1 105 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 105 LEU QD 11 no 100.0 98.8 3.043 3.079 0.036 16 4 no 0.205 0 0
1 106 LYS QG 17 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.230 0 0
1 107 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 107 GLU QG 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 108 ILE QG 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.026 0 0
1 109 ARG QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 ARG QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 110 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 MET QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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