NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
593102 |
2ruj   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ruj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 60
_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 10
_Stereo_assign_list.Total_e_low_states 0.734
_Stereo_assign_list.Total_e_high_states 32.334
_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 22 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 22 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 28 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ASN QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 34 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 34 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 38 PHE QB 8 no 100.0 99.3 1.847 1.860 0.013 8 0 no 0.181 0 0
1 41 PHE QB 21 no 100.0 0.0 0.000 0.022 0.022 6 4 no 0.328 0 0
1 50 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 50 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 52 LEU QD 15 no 100.0 98.8 5.826 5.894 0.068 7 1 no 0.375 0 0
1 53 ASN QB 6 no 100.0 98.8 0.805 0.815 0.009 9 0 no 0.131 0 0
1 54 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 TYR QB 9 no 100.0 99.9 0.564 0.564 0.000 8 2 no 0.050 0 0
1 65 PRO QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LEU QB 11 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.001 0 0
1 66 LEU QD 13 no 100.0 0.0 0.000 0.021 0.021 8 8 no 0.181 0 0
1 67 PHE QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 VAL QG 2 no 100.0 99.8 3.319 3.325 0.006 12 2 no 0.154 0 0
1 69 GLU QG 33 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.084 0 0
1 71 ARG QB 41 no 0.0 0.0 0.000 0.020 0.020 4 4 no 0.372 0 0
1 73 ASN QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 VAL QG 5 no 100.0 0.0 0.000 0.042 0.042 10 8 no 0.372 0 0
1 76 VAL QG 1 no 100.0 99.4 7.094 7.134 0.039 20 0 no 0.361 0 0
1 82 TYR QB 22 no 100.0 0.0 0.000 0.021 0.021 6 6 no 0.181 0 0
1 84 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 84 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 85 LEU QB 48 no 60.0 99.0 0.325 0.328 0.003 3 0 no 0.150 0 0
1 87 TYR QB 32 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.083 0 0
1 88 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 GLN QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 VAL QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 PRO QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 TYR QB 7 no 100.0 99.6 2.103 2.112 0.010 8 0 no 0.257 0 0
1 106 TRP QB 19 no 100.0 0.0 0.000 0.005 0.005 6 4 no 0.163 0 0
1 107 ASN QB 39 no 100.0 0.0 0.000 0.096 0.096 4 4 no 0.476 0 0
1 108 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 108 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 109 ARG QB 37 no 100.0 0.0 0.000 0.061 0.061 4 4 no 0.328 0 0
1 111 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.035 0 0
1 112 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 115 GLY QA 35 no 100.0 100.0 2.701 2.702 0.000 4 2 no 0.038 0 0
1 116 GLU QG 29 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.134 0 0
1 117 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 118 ASP QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 119 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 PRO QB 47 no 100.0 97.8 2.184 2.233 0.049 3 0 no 0.286 0 0
1 124 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 129 PRO QB 24 no 100.0 99.5 1.426 1.432 0.007 4 0 no 0.257 0 0
1 130 LEU QB 3 no 100.0 0.0 0.000 0.061 0.061 10 4 no 0.494 0 0
1 130 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 134 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 135 PHE QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 138 PHE QB 14 no 100.0 99.6 3.407 3.421 0.014 7 1 no 0.211 0 0
1 140 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 140 LEU QD 12 no 100.0 0.0 0.000 0.005 0.005 8 8 no 0.163 0 0
1 141 VAL QG 4 no 0.0 0.0 0.000 0.157 0.157 10 8 no 0.476 0 0
1 142 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 145 PRO QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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