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 |
|
|
425573 |
2glw   |
7116 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2glw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 61
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 8.2
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 6.6
_Stereo_assign_list.Model_count 22
_Stereo_assign_list.Total_e_low_states 7.553
_Stereo_assign_list.Total_e_high_states 205.982
_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 VAL QG 4 no 100.0 100.0 0.999 0.999 0.000 12 1 no 0.000 0 0
1 4 LEU QB 31 no 100.0 100.0 0.880 0.880 0.000 4 2 no 0.000 0 0
1 4 LEU QD 5 no 100.0 95.2 6.794 7.138 0.343 12 5 yes 0.684 0 17
1 7 PHE QB 30 no 100.0 99.8 1.081 1.084 0.003 4 0 no 0.059 0 0
1 7 PHE QE 25 yes 100.0 100.0 32.420 32.421 0.001 5 0 no 0.046 0 0
1 11 VAL QG 8 no 100.0 100.0 1.311 1.311 0.000 9 1 no 0.000 0 0
1 12 HIS QB 12 no 100.0 100.0 2.194 2.194 0.000 8 2 no 0.000 0 0
1 15 GLY QA 27 no 100.0 99.9 0.607 0.608 0.001 5 1 no 0.032 0 0
1 16 ARG QB 53 no 100.0 100.0 0.203 0.203 0.000 2 2 no 0.000 0 0
1 18 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 20 PRO QB 24 no 100.0 98.9 2.265 2.290 0.026 5 0 no 0.162 0 0
1 20 PRO QD 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLY QA 49 no 100.0 100.0 0.159 0.159 0.000 2 0 no 0.000 0 0
1 24 ARG QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ARG QH2 60 no 100.0 100.0 1.899 1.899 0.000 1 0 no 0.000 0 0
1 26 PHE QB 23 no 100.0 100.0 1.379 1.379 0.000 5 0 no 0.000 0 0
1 26 PHE QD 36 yes 100.0 100.0 14.796 14.796 0.000 3 0 no 0.000 0 0
1 27 TYR QB 7 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.036 0 0
1 27 TYR QD 59 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 GLY QA 22 no 100.0 100.0 1.269 1.270 0.000 5 0 no 0.026 0 0
1 34 PHE QB 11 no 100.0 100.0 3.227 3.228 0.001 8 0 no 0.028 0 0
1 34 PHE QD 58 no 95.5 95.4 5.486 5.751 0.264 1 0 yes 2.412 1 1
1 35 VAL QG 3 no 100.0 100.0 4.229 4.229 0.000 12 0 no 0.000 0 0
1 36 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 VAL QG 1 no 100.0 100.0 2.596 2.596 0.000 13 1 no 0.000 0 0
1 42 TYR QE 13 no 100.0 100.0 62.466 62.467 0.000 8 4 no 0.032 0 0
1 44 GLY QA 29 no 100.0 100.0 0.673 0.673 0.000 4 0 no 0.000 0 0
1 47 PRO QD 19 no 100.0 100.0 0.553 0.553 0.000 6 2 no 0.022 0 0
1 47 PRO QG 52 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.032 0 0
1 48 LYS QB 35 no 100.0 100.0 1.814 1.814 0.000 3 0 no 0.000 0 0
1 50 GLY QA 18 no 100.0 99.3 1.228 1.237 0.009 6 1 no 0.106 0 0
1 52 PHE QD 57 yes 100.0 100.0 0.409 0.409 0.000 1 0 no 0.000 0 0
1 52 PHE QE 38 yes 100.0 100.0 7.086 7.086 0.000 3 1 no 0.000 0 0
1 56 VAL QG 2 no 100.0 100.0 4.059 4.059 0.000 12 0 no 0.000 0 0
1 57 GLY QA 15 no 100.0 100.0 2.310 2.311 0.001 6 0 no 0.050 0 0
1 59 GLN QB 34 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 59 GLN QE 56 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 60 GLY QA 33 no 100.0 100.0 0.887 0.887 0.000 3 0 no 0.000 0 0
1 62 VAL QG 17 no 100.0 90.1 1.533 1.701 0.169 6 1 no 0.000 0 0
1 63 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 PRO QB 44 no 100.0 100.0 1.799 1.799 0.000 2 0 no 0.000 0 0
1 65 PRO QD 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 69 ARG QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 ARG QH2 55 no 100.0 100.0 1.610 1.610 0.000 1 0 no 0.000 0 0
1 71 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 73 GLY QA 41 no 100.0 100.0 0.083 0.083 0.000 2 0 no 0.000 0 0
1 76 PRO QD 40 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.082 0 0
1 77 GLY QA 21 no 100.0 100.0 0.047 0.047 0.000 5 0 no 0.000 0 0
1 79 VAL QG 20 no 100.0 100.0 0.653 0.653 0.000 5 0 no 0.000 0 0
1 82 VAL QG 10 no 100.0 100.0 1.117 1.117 0.000 8 0 no 0.000 0 0
1 83 LEU QB 37 no 100.0 100.0 0.268 0.268 0.000 3 1 no 0.000 0 0
1 83 LEU QD 16 no 100.0 100.0 2.577 2.577 0.000 6 1 no 0.000 0 0
1 84 LEU QB 6 no 100.0 99.9 3.857 3.863 0.006 11 2 no 0.107 0 0
1 84 LEU QD 14 no 100.0 100.0 4.858 4.858 0.000 7 1 no 0.000 0 0
1 85 LEU QB 54 no 100.0 100.0 0.741 0.741 0.000 1 0 no 0.009 0 0
1 86 GLY QA 9 no 100.0 54.9 7.497 13.663 6.166 9 5 yes 2.788 25 47
1 88 TYR QB 28 no 100.0 100.0 1.246 1.246 0.000 4 0 no 0.017 0 0
1 88 TYR QE 61 yes 86.4 90.4 5.264 5.823 0.559 1 1 yes 2.475 3 3
1 90 PRO QD 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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