NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
648952 |
6sft   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6sft
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 41
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 9.8
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 17.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 11.003
_Stereo_assign_list.Total_e_high_states 27.598
_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 4 ARG QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 ARG QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLU QG 27 no 100.0 100.0 0.033 0.033 0.000 4 0 no 0.219 0 0
1 7 VAL QG 2 no 100.0 86.6 0.068 0.078 0.010 31 0 no 0.136 0 0
1 8 GLU QB 18 no 100.0 100.0 0.006 0.006 0.000 6 0 no 0.173 0 0
1 10 VAL QG 7 no 50.0 4.1 0.000 0.012 0.011 15 0 no 0.104 0 0
1 12 TYR QB 41 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 13 VAL QG 3 no 90.0 0.0 0.000 7.036 7.036 20 0 yes 2.748 10 10
1 15 PRO QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 PRO QD 6 no 40.0 23.5 0.018 0.078 0.060 15 0 no 0.275 0 0
1 15 PRO QG 26 no 100.0 100.0 0.005 0.005 0.000 4 0 no 0.122 0 0
1 16 ASP QB 17 yes 100.0 51.2 0.131 0.256 0.125 6 0 no 0.284 0 0
1 17 ARG QD 31 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 17 ARG QH2 10 no 100.0 65.3 0.990 1.516 0.526 10 2 yes 0.752 0 10
1 18 ARG QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 ARG QD 25 yes 100.0 71.6 0.380 0.530 0.151 4 0 no 0.816 0 1
1 18 ARG QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 ARG QH1 19 no 50.0 99.6 0.984 0.988 0.004 6 1 no 0.107 0 0
1 18 ARG QH2 1 no 100.0 92.9 4.449 4.790 0.342 36 8 yes 0.618 0 9
1 19 ARG QB 24 no 40.0 3.0 0.015 0.494 0.480 4 0 yes 1.154 4 4
1 20 PHE QB 30 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 21 ASN QD 16 no 100.0 100.0 0.018 0.018 0.000 6 0 no 0.177 0 0
1 22 SER QB 9 no 100.0 100.0 0.065 0.065 0.000 10 0 no 0.203 0 0
1 24 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 TYR QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLY QA 11 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.020 0 0
1 28 PRO QB 20 no 100.0 100.0 3.240 3.240 0.000 5 0 no 0.000 0 0
1 28 PRO QD 12 no 100.0 50.0 0.000 0.000 0.000 9 6 no 0.020 0 0
1 29 ARG QB 15 no 100.0 99.0 0.979 0.989 0.010 6 0 no 0.125 0 0
1 29 ARG QD 23 no 40.0 34.7 0.175 0.506 0.331 4 0 yes 0.795 0 6
1 30 LYS QB 32 no 100.0 100.0 1.285 1.285 0.000 2 0 no 0.000 0 0
1 30 LYS QD 29 no 100.0 100.0 0.056 0.056 0.000 3 0 no 0.000 0 0
1 31 ARG QB 14 no 100.0 100.0 0.054 0.054 0.000 7 0 no 0.178 0 0
1 31 ARG QD 4 yes 100.0 88.0 0.442 0.502 0.060 19 3 no 0.164 0 0
1 31 ARG QG 13 no 20.0 100.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 31 ARG QH2 5 yes 100.0 73.0 3.188 4.369 1.181 15 0 yes 1.233 7 10
1 32 LYS QB 22 no 50.0 100.0 0.006 0.006 0.000 4 0 no 0.000 0 0
1 32 LYS QG 21 no 90.0 38.4 0.000 0.001 0.001 4 0 no 0.076 0 0
1 34 ASP QB 8 no 50.0 1.1 0.007 0.682 0.675 12 0 yes 0.835 0 10
stop_
save_
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