NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
386703 |
1ls4   |
4814 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ls4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 32
_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 21
_Stereo_assign_list.Total_e_low_states 0.004
_Stereo_assign_list.Total_e_high_states 11.174
_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 25 ASN QD 31 no 61.9 100.0 0.023 0.023 0.000 2 0 no 0.000 0 0
1 31 GLN QE 21 no 90.5 100.0 0.216 0.216 0.000 3 0 no 0.002 0 0
1 32 GLN QE 30 no 33.3 100.0 0.003 0.003 0.000 2 0 no 0.000 0 0
1 34 ASN QD 29 no 57.1 100.0 0.084 0.084 0.000 2 0 no 0.000 0 0
1 39 ASN QD 28 no 61.9 100.0 0.023 0.023 0.000 2 0 no 0.000 0 0
1 58 ASN QD 27 no 28.6 100.0 0.036 0.036 0.000 2 0 no 0.000 0 0
1 63 GLN QE 26 no 38.1 100.0 0.032 0.032 0.000 2 0 no 0.000 0 0
1 65 ASN QD 9 no 47.6 99.8 0.084 0.084 0.000 5 0 no 0.059 0 0
1 80 GLN QE 20 no 23.8 100.0 0.006 0.006 0.000 3 0 no 0.004 0 0
1 86 GLN QE 19 no 90.5 100.0 1.477 1.477 0.000 3 0 no 0.014 0 0
1 92 GLN QE 18 no 100.0 100.0 0.876 0.876 0.000 3 0 no 0.019 0 0
1 94 ASN QD 13 no 76.2 100.0 0.150 0.150 0.000 4 0 no 0.004 0 0
1 99 ASN QD 2 no 100.0 100.0 0.512 0.512 0.000 8 0 no 0.018 0 0
1 101 ASN QD 6 no 100.0 100.0 1.057 1.057 0.000 6 0 no 0.003 0 0
1 102 ASN QD 1 no 95.2 100.0 1.167 1.168 0.001 9 0 no 0.084 0 0
1 112 ASN QD 4 no 81.0 100.0 0.181 0.181 0.000 7 0 no 0.029 0 0
1 114 GLN QE 17 no 95.2 100.0 0.408 0.408 0.000 3 0 no 0.000 0 0
1 116 GLN QE 32 no 42.9 100.0 0.026 0.026 0.000 1 0 no 0.000 0 0
1 118 ASN QD 8 no 76.2 100.0 1.885 1.885 0.000 5 0 no 0.004 0 0
1 126 ASN QD 12 no 100.0 99.9 0.536 0.537 0.000 4 0 no 0.077 0 0
1 130 GLN QE 25 no 85.7 100.0 0.411 0.411 0.000 2 0 no 0.000 0 0
1 132 GLN QE 11 no 19.0 100.0 0.095 0.095 0.000 4 0 no 0.004 0 0
1 139 GLN QE 16 no 81.0 100.0 0.578 0.578 0.000 3 0 no 0.014 0 0
1 143 GLN QE 24 no 4.8 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 150 GLN QE 7 no 81.0 97.4 0.072 0.074 0.002 5 0 no 0.087 0 0
1 154 GLN QE 3 no 100.0 99.9 0.482 0.482 0.000 7 0 no 0.035 0 0
1 166 ASN QD 10 no 52.4 100.0 0.003 0.003 0.000 4 0 no 0.003 0 0
1 168 GLN QE 23 no 100.0 100.0 0.565 0.565 0.000 2 0 no 0.002 0 0
1 169 ASN QD 15 no 95.2 100.0 0.170 0.170 0.000 3 0 no 0.000 0 0
1 172 GLN QE 14 no 42.9 99.1 0.001 0.001 0.000 3 0 no 0.013 0 0
1 176 GLN QE 5 no 4.8 93.1 0.006 0.006 0.000 6 0 no 0.061 0 0
1 180 ASN QD 22 no 14.3 100.0 0.004 0.004 0.000 2 0 no 0.000 0 0
stop_
save_
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