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 |
|
|
571458 |
2m1w   |
18882 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m1w
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_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 0.060
_Stereo_assign_list.Total_e_high_states 39.128
_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 3 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 8 VAL QG 7 no 100.0 100.0 7.907 7.907 0.000 16 0 no 0.024 0 0
1 10 LEU QD 11 no 0.0 0.0 0.000 0.000 0.000 14 0 no 0.072 0 0
1 13 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.006 0 0
1 15 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.032 0 0
1 27 VAL QG 10 no 10.0 0.0 0.000 0.002 0.002 16 4 no 0.079 0 0
1 28 GLN QE 25 no 100.0 100.0 1.278 1.278 0.000 6 0 no 0.014 0 0
1 29 ASN QD 14 no 100.0 99.9 1.515 1.516 0.001 13 5 no 0.073 0 0
1 30 LEU QD 2 no 100.0 100.0 20.282 20.288 0.005 28 5 no 0.116 0 0
1 31 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 32 8 no 0.047 0 0
1 36 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LEU QD 32 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.169 0 0
1 56 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 60 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 68 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 69 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.069 0 0
1 70 LEU QD 8 no 100.0 0.0 0.000 0.001 0.001 16 2 no 0.098 0 0
1 73 ASN QD 27 no 100.0 100.0 1.591 1.591 0.000 6 1 no 0.001 0 0
1 75 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.025 0 0
1 88 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 90 ASN QD 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 92 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.012 0 0
1 95 GLN QE 37 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 101 VAL QG 5 no 5.0 0.0 0.000 0.002 0.002 18 2 no 0.075 0 0
1 107 LEU QD 17 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.119 0 0
1 109 ASN QD 40 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.007 0 0
1 111 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.004 0 0
1 120 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 121 GLN QE 23 no 100.0 99.9 0.881 0.882 0.001 6 0 no 0.053 0 0
1 126 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.048 0 0
1 136 GLN QE 13 no 100.0 100.0 2.220 2.221 0.000 14 2 no 0.033 0 0
1 137 VAL QG 3 no 95.0 0.0 0.000 0.004 0.004 22 6 no 0.145 0 0
1 142 GLN QE 22 no 100.0 100.0 2.450 2.450 0.000 8 3 no 0.020 0 0
1 145 VAL QG 12 no 15.0 0.0 0.000 0.033 0.033 14 2 no 0.214 0 0
1 150 GLN QE 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 158 ASN QD 33 no 100.0 100.0 0.767 0.767 0.000 4 1 no 0.029 0 0
1 160 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 161 GLN QE 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 163 GLN QE 39 no 100.0 98.1 0.175 0.178 0.003 2 2 no 0.187 0 0
stop_
save_
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