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 |
|
|
641958 |
6f2x   |
34300 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6f2x
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 68
_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 0.088
_Stereo_assign_list.Total_e_high_states 24.600
_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 2 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 PRO QB 27 no 100.0 100.0 0.924 0.924 0.000 6 0 no 0.071 0 0
1 4 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 VAL QG 1 no 100.0 100.0 14.730 14.736 0.006 33 8 no 0.113 0 0
1 20 ARG QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 VAL QG 4 no 100.0 0.0 0.000 0.004 0.004 12 0 no 0.164 0 0
1 26 PHE QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 HIS QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 LEU QB 18 no 100.0 99.4 1.691 1.700 0.009 8 0 no 0.113 0 0
1 31 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.068 0 0
1 32 HIS QB 17 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.069 0 0
1 36 PRO QB 41 no 100.0 99.3 1.387 1.396 0.009 4 0 no 0.190 0 0
1 36 PRO QD 64 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.126 0 0
1 37 VAL QG 3 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.134 0 0
1 38 PRO QD 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0
1 39 GLU QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 39 GLU QG 63 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.152 0 0
1 41 ASP QB 62 no 0.0 0.0 0.000 0.004 0.004 2 0 no 0.146 0 0
1 58 MET QG 16 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.130 0 0
1 63 SER QB 15 no 100.0 100.0 0.885 0.886 0.000 8 0 no 0.037 0 0
1 65 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 VAL QG 14 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.064 0 0
1 71 TYR QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 75 TYR QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 85 LEU QB 24 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.092 0 0
1 88 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 89 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 PRO QD 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 ASP QB 20 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.079 0 0
1 96 LEU QD 5 no 100.0 0.0 0.000 0.002 0.002 12 6 no 0.113 0 0
1 100 GLY QA 68 no 100.0 100.0 0.239 0.239 0.000 1 0 no 0.000 0 0
1 101 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.034 0 0
1 105 VAL QG 9 no 100.0 0.0 0.000 0.004 0.004 10 0 no 0.141 0 0
1 112 PRO QG 56 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.122 0 0
1 121 PHE QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 PHE QB 21 no 100.0 100.0 0.689 0.689 0.000 7 0 no 0.029 0 0
1 128 GLU QB 13 no 85.0 99.5 0.661 0.664 0.003 9 0 no 0.126 0 0
1 129 VAL QG 8 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.061 0 0
1 148 HIS QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 150 LEU QD 12 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.084 0 0
1 152 GLN QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 155 PRO QB 54 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.094 0 0
1 156 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 156 LEU QD 19 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.141 0 0
1 158 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 158 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 160 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0
1 160 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.019 0 0
1 161 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.020 0 0
1 163 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 172 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 176 HIS QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 177 GLY QA 50 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.162 0 0
1 179 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 189 ARG QB 23 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.101 0 0
1 189 ARG QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 207 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 208 ASP QB 30 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.114 0 0
1 209 GLU QG 29 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.210 0 0
1 211 ARG QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 212 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 212 GLU QG 22 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.080 0 0
1 214 LEU QB 6 no 100.0 99.9 3.306 3.309 0.002 11 2 no 0.099 0 0
1 216 VAL QG 2 no 100.0 0.0 0.000 0.004 0.004 20 8 no 0.134 0 0
stop_
save_
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