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 |
|
|
445835 |
2kkn   |
16366 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kkn
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 0.052
_Stereo_assign_list.Total_e_high_states 126.778
_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 22 VAL QG 27 no 100.0 100.0 10.697 10.697 0.000 8 0 no 0.061 0 0
1 26 LEU QD 6 no 100.0 100.0 8.288 8.292 0.003 19 2 no 0.088 0 0
1 27 LEU QD 28 no 100.0 100.0 0.480 0.480 0.000 8 1 no 0.005 0 0
1 33 VAL QG 39 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.062 0 0
1 35 VAL QG 37 no 100.0 99.9 1.689 1.691 0.002 5 1 no 0.082 0 0
1 40 LEU QD 38 no 5.0 92.3 0.002 0.002 0.000 2 0 no 0.027 0 0
1 45 LEU QD 26 no 95.0 100.0 0.873 0.874 0.000 8 0 no 0.047 0 0
1 48 LEU QD 11 no 100.0 99.9 2.426 2.430 0.004 15 1 no 0.103 0 0
1 54 VAL QG 8 no 100.0 100.0 1.541 1.541 0.000 18 2 no 0.027 0 0
1 57 LEU QD 23 no 100.0 100.0 2.714 2.714 0.000 9 0 no 0.021 0 0
1 61 VAL QG 15 no 100.0 99.9 2.430 2.432 0.002 12 1 no 0.081 0 0
1 63 LEU QD 12 no 100.0 100.0 6.290 6.290 0.000 15 2 no 0.031 0 0
1 66 VAL QG 4 no 100.0 100.0 3.235 3.235 0.001 21 4 no 0.039 0 0
1 68 LEU QD 20 no 50.0 97.9 0.117 0.120 0.003 10 0 no 0.117 0 0
1 69 LEU QD 21 no 100.0 100.0 3.737 3.737 0.000 10 1 no 0.035 0 0
1 79 VAL QG 2 no 100.0 99.9 4.843 4.847 0.004 24 0 no 0.109 0 0
1 88 VAL QG 9 no 100.0 100.0 7.868 7.870 0.002 18 4 no 0.120 0 0
1 92 LEU QD 30 no 95.0 99.9 3.553 3.555 0.002 8 2 no 0.101 0 0
1 96 LYS QD 40 no 5.0 96.5 0.020 0.021 0.001 1 1 no 0.066 0 0
1 97 VAL QG 5 no 100.0 99.5 2.099 2.108 0.010 19 0 no 0.130 0 0
1 98 LEU QD 1 no 100.0 99.3 0.207 0.208 0.001 25 3 no 0.077 0 0
1 99 LEU QD 32 no 95.0 99.8 0.419 0.420 0.001 7 0 no 0.054 0 0
1 100 VAL QG 22 no 100.0 100.0 10.586 10.587 0.001 10 2 no 0.074 0 0
1 103 VAL QG 36 no 100.0 100.0 1.310 1.310 0.000 5 0 no 0.000 0 0
1 117 LEU QD 33 no 50.0 99.6 0.139 0.140 0.001 7 2 no 0.056 0 0
1 121 LEU QD 25 no 100.0 99.9 0.591 0.592 0.000 9 3 no 0.066 0 0
1 122 LEU QD 14 no 100.0 100.0 4.866 4.867 0.001 14 2 no 0.060 0 0
1 124 VAL QG 24 no 100.0 100.0 2.688 2.688 0.000 9 1 no 0.049 0 0
1 131 VAL QG 29 no 30.0 100.0 0.044 0.044 0.000 8 2 no 0.000 0 0
1 133 LEU QD 16 no 100.0 100.0 6.849 6.850 0.001 12 2 no 0.056 0 0
1 144 VAL QG 19 no 95.0 100.0 3.136 3.137 0.001 10 0 no 0.054 0 0
1 148 VAL QG 3 no 100.0 100.0 8.416 8.416 0.000 22 2 no 0.039 0 0
1 151 LEU QD 7 no 100.0 100.0 3.712 3.713 0.001 19 4 no 0.060 0 0
1 156 LEU QD 31 no 80.0 99.9 1.184 1.185 0.001 7 0 no 0.086 0 0
1 163 VAL QG 10 no 100.0 100.0 5.459 5.459 0.000 17 0 no 0.022 0 0
1 164 LEU QD 13 no 95.0 99.6 0.746 0.749 0.003 14 1 no 0.091 0 0
1 166 LEU QD 17 no 100.0 99.9 3.706 3.708 0.002 11 0 no 0.069 0 0
1 171 VAL QG 35 no 100.0 100.0 4.133 4.133 0.000 6 0 no 0.031 0 0
1 175 LEU QD 34 no 100.0 99.9 2.378 2.381 0.003 6 0 no 0.118 0 0
1 178 LEU QD 18 no 100.0 100.0 3.253 3.254 0.001 10 0 no 0.053 0 0
stop_
save_
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