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 |
|
|
448810 |
2o4e   |
7270 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2o4e
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 35
_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 0.044
_Stereo_assign_list.Total_e_high_states 32.716
_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 31 VAL QG 3 no 100.0 99.9 4.128 4.131 0.003 14 1 no 0.059 0 0
1 35 VAL QG 2 no 100.0 100.0 0.465 0.465 0.000 14 0 no 0.004 0 0
1 43 VAL QG 18 no 100.0 100.0 13.473 13.473 0.000 8 0 no 0.000 0 0
1 44 GLN QE 1 no 100.0 99.3 0.078 0.079 0.001 18 0 no 0.031 0 0
1 45 VAL QG 11 no 100.0 100.0 1.682 1.682 0.000 10 0 no 0.000 0 0
1 48 ASN QD 13 no 40.0 99.9 0.020 0.020 0.000 9 1 no 0.013 0 0
1 51 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 VAL QG 17 no 100.0 100.0 2.411 2.412 0.001 8 0 no 0.102 0 0
1 55 ILE QG 4 no 20.0 30.9 0.001 0.002 0.001 11 0 no 0.054 0 0
1 59 VAL QG 30 no 15.0 100.0 0.039 0.039 0.000 3 1 no 0.000 0 0
1 60 ASN QD 5 no 5.0 99.8 0.023 0.023 0.000 11 2 no 0.028 0 0
1 71 ASN QD 10 no 5.0 99.8 0.084 0.085 0.000 10 0 no 0.031 0 0
1 75 ASN QD 21 no 5.0 97.3 0.001 0.001 0.000 7 0 no 0.021 0 0
1 80 VAL QG 25 no 100.0 100.0 0.878 0.878 0.000 5 0 no 0.000 0 0
1 83 ILE QG 20 no 100.0 97.8 0.000 0.000 0.000 7 0 no 0.027 0 0
1 88 VAL QG 33 no 80.0 100.0 0.049 0.049 0.000 2 0 no 0.000 0 0
1 90 VAL QG 16 no 50.0 99.2 0.193 0.195 0.001 8 0 no 0.148 0 0
1 91 ASN QD 9 no 95.0 79.7 0.001 0.001 0.000 10 0 no 0.089 0 0
1 95 ILE QG 24 no 30.0 100.0 0.001 0.001 0.000 5 0 no 0.000 0 0
1 100 VAL QG 15 no 10.0 100.0 0.156 0.156 0.000 8 0 no 0.000 0 0
1 102 VAL QG 8 no 100.0 99.9 3.057 3.058 0.002 10 0 no 0.155 0 0
1 104 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 VAL QG 23 no 95.0 100.0 1.126 1.126 0.000 5 0 no 0.000 0 0
1 121 VAL QG 32 no 55.0 100.0 1.964 1.964 0.000 2 0 no 0.000 0 0
1 122 VAL QG 29 no 50.0 100.0 0.680 0.680 0.000 4 1 no 0.000 0 0
1 133 ASN QD 7 no 55.0 37.7 0.021 0.055 0.034 10 0 no 0.215 0 0
1 136 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 138 ASN QD 6 no 100.0 100.0 0.008 0.008 0.000 10 0 no 0.115 0 0
1 141 VAL QG 22 no 95.0 100.0 0.461 0.462 0.000 5 0 no 0.041 0 0
1 148 VAL QG 26 no 75.0 99.9 0.145 0.145 0.000 4 0 no 0.024 0 0
1 151 ILE QG 31 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 158 VAL QG 35 no 100.0 100.0 1.364 1.364 0.000 1 0 no 0.000 0 0
1 159 ASN QD 12 no 60.0 100.0 0.064 0.064 0.000 9 0 no 0.004 0 0
1 160 ILE QG 14 no 75.0 99.4 0.086 0.086 0.000 8 0 no 0.030 0 0
1 161 ILE QG 19 no 85.0 100.0 0.011 0.011 0.000 7 0 no 0.000 0 0
stop_
save_
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