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 |
|
|
561603 |
2ls6   |
17694 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ls6
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 0.031
_Stereo_assign_list.Total_e_high_states 48.332
_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 28 ILE QG 18 no 100.0 67.3 0.000 0.000 0.000 6 0 no 0.008 0 0
1 29 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 33 ILE QG 14 no 100.0 99.5 1.283 1.290 0.007 7 0 no 0.127 0 0
1 35 ASN QD 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ASN QD 9 no 100.0 99.9 3.951 3.956 0.005 10 0 no 0.145 0 0
1 47 ILE QG 17 no 95.2 100.0 0.515 0.515 0.000 6 0 no 0.000 0 0
1 51 ASN QD 31 no 14.3 99.8 0.046 0.046 0.000 1 0 no 0.036 0 0
1 57 VAL QG 1 no 100.0 100.0 4.364 4.364 0.000 34 0 no 0.068 0 0
1 62 ASN QD 23 no 4.8 89.5 0.002 0.002 0.000 3 0 no 0.038 0 0
1 66 VAL QG 20 no 9.5 100.0 0.044 0.044 0.000 4 0 no 0.000 0 0
1 70 VAL QG 6 no 100.0 100.0 1.554 1.554 0.000 12 0 no 0.000 0 0
1 72 VAL QG 13 no 100.0 100.0 1.821 1.822 0.000 8 0 no 0.045 0 0
1 78 ILE QG 16 no 90.5 100.0 1.280 1.280 0.000 6 0 no 0.008 0 0
1 82 ASN QD 15 no 42.9 100.0 0.794 0.794 0.000 6 0 no 0.007 0 0
1 83 VAL QG 12 no 100.0 100.0 0.001 0.001 0.000 8 0 no 0.085 0 0
1 90 ASN QD 22 no 4.8 98.1 0.008 0.008 0.000 3 0 no 0.026 0 0
1 98 GLN QE 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 102 ILE QG 5 no 85.7 97.8 0.550 0.562 0.012 12 0 no 0.258 0 0
1 103 GLN QE 30 no 23.8 99.8 0.013 0.013 0.000 1 0 no 0.014 0 0
1 106 VAL QG 11 no 100.0 100.0 1.315 1.315 0.000 9 0 no 0.000 0 0
1 112 ILE QG 10 no 100.0 100.0 1.148 1.149 0.000 9 0 no 0.035 0 0
1 118 VAL QG 2 no 100.0 100.0 13.089 13.089 0.000 25 0 no 0.000 0 0
1 126 ILE QG 4 no 100.0 0.1 0.000 0.002 0.002 14 0 no 0.114 0 0
1 128 VAL QG 29 no 14.3 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 130 ASN QD 28 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.001 0 0
1 135 VAL QG 8 no 100.0 100.0 13.752 13.755 0.003 10 0 no 0.076 0 0
1 138 VAL QG 3 no 100.0 100.0 0.727 0.727 0.000 14 0 no 0.000 0 0
1 141 ILE QG 7 no 100.0 99.9 1.459 1.460 0.001 11 0 no 0.041 0 0
1 156 ILE QG 19 no 61.9 100.0 0.465 0.466 0.000 5 0 no 0.025 0 0
1 157 ASN QD 27 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 158 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 159 ASN QD 21 no 33.3 99.9 0.118 0.118 0.000 3 0 no 0.024 0 0
stop_
save_
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