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 |
|
|
407354 |
1y7x   |
6447 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1y7x
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 63
_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 0.035
_Stereo_assign_list.Total_e_high_states 24.968
_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 GLN QE 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 VAL QG 47 no 90.0 100.0 0.625 0.625 0.000 4 1 no 0.000 0 0
1 8 LEU QB 50 no 5.0 100.0 0.007 0.007 0.000 3 0 no 0.000 0 0
1 8 LEU QD 15 no 100.0 100.0 1.341 1.341 0.000 8 0 no 0.071 0 0
1 9 PRO QB 58 no 100.0 96.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 9 PRO QG 57 no 45.0 100.0 0.020 0.020 0.000 2 0 no 0.000 0 0
1 10 ASN QB 45 no 20.0 97.2 0.022 0.023 0.001 4 0 no 0.101 0 0
1 10 ASN QD 63 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 13 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 HIS QB 4 no 100.0 100.0 0.456 0.456 0.000 11 3 no 0.000 0 0
1 15 LEU QD 19 no 90.0 90.7 0.019 0.021 0.002 7 0 no 0.111 0 0
1 18 LEU QD 27 no 90.0 100.0 0.329 0.329 0.000 6 0 no 0.000 0 0
1 20 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 PHE QB 22 no 100.0 99.9 5.138 5.143 0.004 7 2 no 0.127 0 0
1 23 ASP QB 18 no 50.0 100.0 0.023 0.023 0.000 7 0 no 0.014 0 0
1 25 ASP QB 43 no 25.0 99.3 0.035 0.035 0.000 4 0 no 0.042 0 0
1 27 ASP QB 42 no 75.0 98.9 0.089 0.090 0.001 4 0 no 0.118 0 0
1 28 LYS QG 32 no 70.0 99.7 0.519 0.521 0.002 5 1 no 0.127 0 0
1 29 VAL QG 2 no 90.0 97.9 0.098 0.100 0.002 14 1 no 0.097 0 0
1 30 VAL QG 14 no 80.0 100.0 0.021 0.021 0.000 8 0 no 0.000 0 0
1 33 ASP QB 3 no 50.0 95.5 0.162 0.169 0.008 12 0 no 0.100 0 0
1 35 TRP QB 9 no 100.0 100.0 1.665 1.666 0.001 9 0 no 0.073 0 0
1 36 LEU QB 41 no 20.0 99.0 0.025 0.026 0.000 4 0 no 0.037 0 0
1 36 LEU QD 8 no 100.0 100.0 1.768 1.768 0.000 9 0 no 0.000 0 0
1 38 GLU QB 17 no 30.0 99.1 0.092 0.093 0.001 7 0 no 0.111 0 0
1 39 GLY QA 54 no 25.0 99.4 0.018 0.018 0.000 3 1 no 0.036 0 0
1 40 PRO QB 49 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.041 0 0
1 43 TYR QB 29 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 44 ILE QG 40 no 45.0 99.7 0.104 0.104 0.000 4 0 no 0.054 0 0
1 49 VAL QG 7 no 100.0 100.0 1.584 1.584 0.000 9 0 no 0.018 0 0
1 52 VAL QG 1 no 60.0 96.5 0.003 0.003 0.000 14 1 no 0.041 0 0
1 53 GLU QB 21 no 100.0 100.0 1.362 1.362 0.000 7 2 no 0.000 0 0
1 56 GLN QB 26 no 10.0 100.0 0.002 0.002 0.000 6 0 no 0.000 0 0
1 56 GLN QE 62 no 15.0 100.0 0.006 0.006 0.000 1 0 no 0.000 0 0
1 62 GLN QB 53 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 62 GLN QE 60 no 75.0 100.0 0.830 0.830 0.000 2 1 no 0.000 0 0
1 63 ASN QD 61 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 64 GLN QB 11 no 90.0 71.8 0.001 0.001 0.000 9 2 no 0.064 0 0
1 64 GLN QE 33 no 30.0 100.0 0.033 0.033 0.000 5 5 no 0.000 0 0
1 64 GLN QG 12 no 15.0 99.0 0.008 0.008 0.000 9 3 no 0.040 0 0
1 66 LEU QD 52 no 40.0 100.0 0.309 0.309 0.000 3 1 no 0.000 0 0
1 68 LEU QD 31 no 65.0 91.8 0.026 0.028 0.002 5 1 no 0.215 0 0
1 69 ARG QB 39 no 80.0 95.5 0.033 0.035 0.002 4 0 no 0.115 0 0
1 71 ARG QG 25 no 80.0 100.0 0.312 0.312 0.000 6 0 no 0.011 0 0
1 72 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 TRP QB 28 no 5.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 77 ARG QG 30 no 95.0 100.0 2.095 2.096 0.001 5 1 no 0.071 0 0
1 78 ASP QB 20 no 65.0 100.0 0.453 0.453 0.000 7 1 no 0.030 0 0
1 80 LYS QB 46 no 70.0 100.0 0.507 0.507 0.000 4 1 no 0.030 0 0
1 86 GLU QB 24 no 90.0 100.0 0.523 0.523 0.000 6 0 no 0.034 0 0
1 86 GLU QG 13 no 95.0 100.0 1.696 1.696 0.000 8 0 no 0.053 0 0
1 88 TRP QB 51 no 100.0 100.0 0.057 0.057 0.000 3 1 no 0.000 0 0
1 89 LEU QB 55 no 100.0 99.8 1.011 1.013 0.002 2 0 no 0.097 0 0
1 89 LEU QD 37 no 90.0 100.0 0.368 0.368 0.000 4 0 no 0.016 0 0
1 93 VAL QG 5 no 70.0 99.5 0.440 0.443 0.002 10 0 no 0.111 0 0
1 97 LEU QB 36 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 PRO QG 48 no 50.0 100.0 0.074 0.074 0.000 3 0 no 0.000 0 0
1 101 PHE QB 16 no 30.0 99.0 0.026 0.026 0.000 7 0 no 0.058 0 0
1 104 VAL QG 10 no 85.0 99.3 0.323 0.326 0.002 9 1 no 0.215 0 0
1 105 LEU QB 35 no 20.0 100.0 0.005 0.005 0.000 4 0 no 0.000 0 0
1 107 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 VAL QG 6 no 45.0 100.0 0.142 0.142 0.000 10 1 no 0.000 0 0
1 109 ASP QB 23 no 95.0 99.4 0.129 0.130 0.001 6 0 no 0.119 0 0
stop_
save_
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