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 |
|
|
476379 |
1dgq   |
4553 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1dgq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 49
_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 22
_Stereo_assign_list.Total_e_low_states 0.540
_Stereo_assign_list.Total_e_high_states 4.220
_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 7 VAL QG 11 no 90.9 100.0 0.210 0.210 0.000 40 3 no 0.000 0 0
1 8 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 21 6 no 0.000 0 0
1 9 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 35 6 no 0.000 0 0
1 10 VAL QG 1 no 100.0 87.2 0.063 0.072 0.009 71 18 no 0.182 0 0
1 12 LEU QB 13 no 100.0 100.0 0.046 0.046 0.000 40 7 no 0.000 0 0
1 21 PRO QB 49 no 100.0 0.0 0.000 0.000 0.000 17 5 no 0.000 0 0
1 24 PHE QB 18 no 100.0 100.0 0.257 0.257 0.000 37 12 no 0.000 0 0
1 34 VAL QG 5 no 100.0 100.0 0.569 0.569 0.000 47 2 no 0.002 0 0
1 35 MET QB 34 no 100.0 0.0 0.000 0.000 0.000 30 4 no 0.000 0 0
1 43 TYR QB 36 no 100.0 0.0 0.000 0.000 0.000 28 3 no 0.000 0 0
1 45 PHE QB 19 no 100.0 0.0 0.000 0.000 0.000 36 1 no 0.000 0 0
1 50 PHE QB 14 no 100.0 0.0 0.000 0.000 0.000 37 1 no 0.000 0 0
1 55 LYS QB 16 no 77.3 1.3 0.003 0.251 0.247 37 6 no 0.439 0 0
1 57 GLU QB 26 no 100.0 100.0 0.044 0.044 0.000 33 12 no 0.000 0 0
1 62 ASP QB 17 no 100.0 0.0 0.000 0.000 0.000 37 7 no 0.000 0 0
1 64 VAL QG 10 no 100.0 100.0 0.776 0.776 0.000 40 1 no 0.000 0 0
1 66 TRP QB 8 no 100.0 0.0 0.000 0.000 0.000 43 5 no 0.000 0 0
1 69 PRO QB 25 no 50.0 7.2 0.000 0.002 0.002 33 11 no 0.088 0 0
1 72 LEU QB 35 no 9.1 100.0 0.007 0.007 0.000 28 3 no 0.000 0 0
1 73 LEU QB 31 no 95.5 9.3 0.006 0.065 0.059 31 9 no 0.243 0 0
1 76 VAL QG 3 no 100.0 99.1 0.037 0.038 0.000 51 8 no 0.050 0 0
1 78 HIS QB 39 no 100.0 0.0 0.000 0.000 0.000 24 5 no 0.000 0 0
1 79 MET QB 44 no 100.0 42.3 0.002 0.005 0.003 20 5 no 0.158 0 0
1 81 LEU QB 30 no 86.4 3.5 0.002 0.054 0.052 31 7 no 0.243 0 0
1 84 ASN QB 32 no 100.0 0.0 0.000 0.000 0.000 30 2 no 0.000 0 0
1 86 PHE QB 28 no 100.0 0.0 0.000 0.000 0.000 31 4 no 0.000 0 0
1 91 TYR QB 38 no 100.0 0.0 0.000 0.000 0.000 25 6 no 0.000 0 0
1 92 VAL QG 2 no 100.0 99.8 0.463 0.464 0.001 62 23 no 0.053 0 0
1 95 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 20 1 no 0.000 0 0
1 96 VAL QG 4 no 31.8 37.2 0.003 0.008 0.005 51 16 no 0.079 0 0
1 101 LEU QB 27 no 100.0 100.0 0.000 0.000 0.000 31 3 no 0.000 0 0
1 105 PRO QB 48 no 100.0 0.0 0.000 0.000 0.000 17 5 no 0.000 0 0
1 109 LYS QB 37 no 100.0 93.4 0.130 0.139 0.009 26 4 no 0.182 0 0
1 110 VAL QG 7 no 59.1 23.6 0.026 0.112 0.085 43 5 no 0.225 0 0
1 111 LEU QB 9 no 90.9 78.7 0.022 0.028 0.006 42 16 no 0.158 0 0
1 116 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 23 4 no 0.000 0 0
1 118 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 18 2 no 0.000 0 0
1 133 ARG QB 20 no 100.0 100.0 0.002 0.002 0.000 36 11 no 0.068 0 0
1 134 TYR QB 22 no 100.0 0.0 0.000 0.000 0.000 34 1 no 0.000 0 0
1 142 PHE QB 24 no 100.0 0.0 0.000 0.000 0.000 33 7 no 0.000 0 0
1 151 LEU QB 15 no 100.0 100.0 0.001 0.001 0.000 37 5 no 0.061 0 0
1 152 HIS QB 41 no 100.0 0.0 0.000 0.000 0.000 22 1 no 0.000 0 0
1 157 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 20 11 no 0.000 0 0
1 158 PRO QB 33 no 100.0 100.0 0.690 0.690 0.000 30 4 no 0.000 0 0
1 161 GLU QB 29 no 100.0 100.0 0.292 0.292 0.000 31 7 no 0.000 0 0
1 163 VAL QG 6 no 68.2 100.0 0.007 0.007 0.000 47 3 no 0.000 0 0
1 169 PHE QB 12 no 100.0 48.4 0.001 0.001 0.001 40 5 no 0.110 0 0
1 174 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 19 3 no 0.000 0 0
1 175 LEU QB 23 no 100.0 25.0 0.020 0.080 0.060 34 2 no 0.300 0 0
stop_
save_
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