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 |
|
|
591946 |
2msl   |
25125 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2msl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 44
_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 25
_Stereo_assign_list.Total_e_low_states 0.582
_Stereo_assign_list.Total_e_high_states 92.578
_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 6 VAL QG 16 no 100.0 99.6 0.626 0.628 0.003 20 0 no 0.105 0 0
1 8 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 19 0 no 0.000 0 0
1 9 VAL QG 4 no 100.0 99.7 4.197 4.211 0.014 36 1 no 0.196 0 0
1 12 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 18 VAL QG 6 no 100.0 71.6 0.606 0.846 0.240 32 0 no 0.544 0 3
1 19 LEU QD 17 no 100.0 99.7 3.421 3.433 0.012 19 0 no 0.175 0 0
1 21 ARG QD 40 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.016 0 0
1 23 LEU QD 20 no 100.0 100.0 13.059 13.062 0.003 16 0 no 0.119 0 0
1 27 GLY QA 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 28 LEU QB 38 no 100.0 100.0 2.530 2.530 0.001 1 0 no 0.066 0 0
1 28 LEU QD 10 no 100.0 99.9 8.068 8.075 0.007 25 1 no 0.111 0 0
1 35 ASN QD 27 no 20.0 99.4 0.016 0.016 0.000 2 0 no 0.043 0 0
1 37 ASN QB 37 no 8.0 92.5 0.004 0.004 0.000 1 0 no 0.054 0 0
1 37 ASN QD 36 no 8.0 100.0 0.005 0.005 0.000 1 0 no 0.000 0 0
1 38 GLU QG 24 no 48.0 99.9 0.239 0.239 0.000 3 0 no 0.072 0 0
1 39 VAL QG 2 no 100.0 99.1 1.951 1.969 0.018 45 1 no 0.178 0 0
1 40 LEU QD 14 no 100.0 97.4 1.012 1.039 0.027 23 0 no 0.178 0 0
1 43 LEU QD 5 no 100.0 99.3 6.515 6.561 0.046 35 0 no 0.173 0 0
1 50 VAL QG 19 no 44.0 99.6 0.066 0.067 0.000 17 0 no 0.034 0 0
1 51 LEU QD 13 no 100.0 99.9 4.024 4.026 0.002 24 2 no 0.114 0 0
1 52 LEU QD 11 no 100.0 99.9 5.144 5.147 0.003 25 3 no 0.102 0 0
1 60 MET QG 44 no 24.0 99.8 0.203 0.204 0.000 1 1 no 0.093 0 0
1 62 GLY QA 35 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.016 0 0
1 63 LEU QD 21 no 100.0 99.7 5.153 5.171 0.017 15 0 no 0.274 0 0
1 65 LEU QB 34 no 4.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 65 LEU QD 12 no 84.0 87.6 0.245 0.280 0.035 24 1 no 0.311 0 0
1 74 PRO QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LEU QD 1 no 100.0 100.0 5.777 5.778 0.001 56 4 no 0.047 0 0
1 77 PRO QD 33 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 78 VAL QG 8 no 100.0 99.9 10.625 10.635 0.010 27 2 no 0.174 0 0
1 79 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 87 LEU QD 15 no 100.0 96.2 0.578 0.600 0.023 20 0 no 0.193 0 0
1 91 VAL QG 9 no 100.0 98.0 2.063 2.105 0.042 26 0 no 0.296 0 0
1 92 SER QB 31 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 102 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 102 LEU QD 3 no 100.0 99.1 3.023 3.052 0.028 45 5 no 0.239 0 0
1 103 PRO QD 43 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 105 PRO QB 30 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 106 PHE QB 42 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 112 VAL QG 22 no 100.0 99.5 3.793 3.813 0.020 15 1 no 0.178 0 0
1 114 LEU QD 7 no 100.0 99.5 6.233 6.262 0.029 30 2 no 0.216 0 0
1 115 VAL QG 23 no 100.0 100.0 1.469 1.469 0.000 11 0 no 0.039 0 0
1 122 TYR QB 29 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.005 0 0
1 123 GLN QE 25 no 100.0 100.0 1.351 1.351 0.000 2 0 no 0.024 0 0
stop_
save_
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