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 |
|
|
644066 |
6th8   |
34452 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6th8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 62
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.6
_Stereo_assign_list.Model_count 21
_Stereo_assign_list.Total_e_low_states 0.194
_Stereo_assign_list.Total_e_high_states 244.075
_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 5 VAL QG 15 no 100.0 100.0 6.059 6.059 0.000 6 2 no 0.000 0 0
1 6 LEU QD 45 no 100.0 100.0 2.369 2.369 0.000 2 0 no 0.000 0 0
1 10 GLY QA 44 no 100.0 99.4 0.042 0.042 0.000 2 0 no 0.042 0 0
1 21 LEU QD 22 no 100.0 100.0 0.021 0.021 0.000 5 3 no 0.000 0 0
1 23 GLY QA 43 no 100.0 100.0 0.171 0.171 0.000 2 0 no 0.000 0 0
1 24 GLN QB 52 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 24 GLN QE 14 no 100.0 100.0 0.775 0.775 0.000 6 2 no 0.000 0 0
1 25 GLY QA 28 no 100.0 100.0 0.172 0.172 0.000 4 0 no 0.000 0 0
1 26 VAL QG 61 no 100.0 100.0 0.755 0.755 0.000 1 0 no 0.000 0 0
1 27 GLN QE 42 no 100.0 100.0 1.352 1.352 0.000 2 0 no 0.000 0 0
1 28 VAL QG 10 no 100.0 100.0 1.020 1.020 0.000 7 1 no 0.000 0 0
1 30 TYR QD 27 no 100.0 100.0 5.331 5.331 0.000 4 0 no 0.000 0 0
1 31 LEU QD 17 no 100.0 100.0 0.743 0.743 0.000 6 4 no 0.000 0 0
1 32 PRO QD 20 no 100.0 100.0 0.278 0.278 0.000 5 1 no 0.000 0 0
1 33 LEU QD 31 no 100.0 100.0 0.175 0.175 0.000 4 2 no 0.000 0 0
1 35 TYR QB 51 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 35 TYR QD 50 no 100.0 100.0 4.052 4.052 0.000 2 2 no 0.000 0 0
1 35 TYR QE 62 no 23.8 100.0 0.069 0.069 0.000 1 1 no 0.000 0 0
1 36 PRO QD 35 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.013 0 0
1 38 GLY QA 26 no 100.0 100.0 0.249 0.249 0.000 4 0 no 0.000 0 0
1 40 LEU QD 60 no 100.0 100.0 0.320 0.320 0.000 1 0 no 0.000 0 0
1 41 LEU QD 41 no 66.7 100.0 0.223 0.223 0.000 2 0 no 0.000 0 0
1 49 LEU QD 40 no 100.0 100.0 0.260 0.260 0.000 2 0 no 0.000 0 0
1 50 ASN QB 39 no 100.0 100.0 0.189 0.189 0.000 2 0 no 0.008 0 0
1 50 ASN QD 8 no 100.0 100.0 0.337 0.337 0.000 9 2 no 0.014 0 0
1 51 GLY QA 13 no 100.0 99.9 2.132 2.134 0.002 6 2 no 0.046 0 0
1 53 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 54 VAL QG 5 no 100.0 100.0 4.185 4.185 0.000 9 0 no 0.000 0 0
1 59 GLY QA 19 no 100.0 100.0 1.615 1.615 0.000 5 0 no 0.003 0 0
1 60 LEU QB 59 no 100.0 99.9 1.122 1.123 0.001 1 0 no 0.048 0 0
1 60 LEU QD 30 no 100.0 100.0 0.362 0.362 0.000 4 2 no 0.000 0 0
1 61 GLN QE 29 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 62 ASN QD 37 no 100.0 100.0 0.254 0.254 0.000 3 2 no 0.000 0 0
1 63 LEU QD 34 no 100.0 100.0 3.234 3.234 0.000 3 0 no 0.000 0 0
1 64 TYR QB 49 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 64 TYR QD 4 no 100.0 100.0 63.665 63.667 0.002 10 4 no 0.062 0 0
1 64 TYR QE 2 no 100.0 100.0 60.408 60.410 0.002 11 6 no 0.052 0 0
1 66 LEU QD 33 no 100.0 100.0 0.819 0.819 0.000 3 0 no 0.000 0 0
1 71 TRP QB 48 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.035 0 0
1 72 PRO QD 25 no 100.0 100.0 0.005 0.005 0.000 4 0 no 0.000 0 0
1 75 GLY QA 3 no 100.0 100.0 2.473 2.474 0.000 10 1 no 0.025 0 0
1 78 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 79 LEU QB 58 no 100.0 100.0 1.635 1.635 0.000 1 0 no 0.000 0 0
1 79 LEU QD 57 no 42.9 100.0 0.010 0.010 0.000 1 0 no 0.000 0 0
1 80 PHE QB 36 no 100.0 99.9 0.250 0.250 0.000 3 1 no 0.030 0 0
1 80 PHE QD 21 no 100.0 100.0 26.687 26.687 0.000 5 2 no 0.000 0 0
1 80 PHE QE 11 no 100.0 100.0 31.898 31.898 0.000 7 3 no 0.018 0 0
1 81 VAL QG 7 no 100.0 100.0 3.041 3.041 0.000 9 1 no 0.000 0 0
1 82 PRO QD 12 no 100.0 100.0 1.229 1.229 0.000 6 0 no 0.000 0 0
1 86 VAL QG 56 no 100.0 100.0 0.353 0.353 0.000 1 0 no 0.000 0 0
1 93 LEU QB 23 no 100.0 100.0 0.884 0.884 0.000 5 4 no 0.025 0 0
1 93 LEU QD 1 no 100.0 100.0 0.065 0.065 0.000 15 10 no 0.000 0 0
1 94 GLY QA 18 no 100.0 100.0 2.610 2.610 0.000 5 0 no 0.000 0 0
1 96 GLN QE 9 no 100.0 99.7 1.366 1.370 0.004 7 1 no 0.068 0 0
1 97 ARG QB 55 no 100.0 99.7 2.492 2.499 0.007 1 0 no 0.392 0 0
1 97 ARG QG 54 no 61.9 85.6 1.038 1.213 0.175 1 0 yes 1.491 13 13
1 98 VAL QG 6 no 100.0 100.0 3.654 3.654 0.000 9 1 no 0.000 0 0
1 100 ASP QB 53 no 100.0 100.0 0.373 0.373 0.000 1 0 no 0.000 0 0
1 101 CYS QB 47 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 103 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 LEU QD 16 no 100.0 100.0 0.062 0.062 0.000 6 4 no 0.000 0 0
1 113 LEU QD 32 no 100.0 100.0 1.003 1.003 0.000 4 3 no 0.000 0 0
stop_
save_
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