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 |
|
|
470736 |
1aou   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1aou
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 73
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 8.2
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 20.5
_Stereo_assign_list.Model_count 22
_Stereo_assign_list.Total_e_low_states 25.561
_Stereo_assign_list.Total_e_high_states 93.999
_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 GLN QB 53 no 72.7 86.5 1.235 1.429 0.193 5 0 yes 1.405 2 2
1 5 GLU QG 73 no 4.5 66.2 0.017 0.026 0.009 1 0 no 0.399 0 0
1 7 TRP QB 46 no 100.0 100.0 0.629 0.629 0.000 6 0 no 0.039 0 0
1 8 TYR QB 35 no 100.0 98.7 3.134 3.174 0.040 7 0 no 0.240 0 0
1 9 PHE QB 47 no 100.0 99.5 0.620 0.623 0.003 6 1 no 0.083 0 0
1 10 GLY QA 18 yes 100.0 98.8 0.107 0.108 0.001 9 1 no 0.044 0 0
1 12 LEU QD 6 no 59.1 70.4 7.892 11.213 3.321 20 4 yes 2.654 22 59
1 13 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 ASP QB 12 no 13.6 3.6 0.001 0.025 0.024 12 2 no 0.209 0 0
1 18 GLU QG 61 no 27.3 99.9 0.087 0.087 0.000 4 0 no 0.025 0 0
1 22 LEU QD 14 yes 81.8 50.2 0.452 0.900 0.448 11 3 yes 1.394 4 8
1 24 PHE QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 GLY QA 60 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.051 0 0
1 27 PRO QD 70 yes 100.0 100.0 0.168 0.168 0.000 2 0 no 0.000 0 0
1 29 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 PHE QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 LEU QD 9 no 54.5 20.5 0.518 2.526 2.008 13 1 yes 1.673 14 26
1 35 GLU QB 34 no 86.4 5.2 0.001 0.018 0.017 7 0 no 0.202 0 0
1 36 SER QB 11 no 100.0 97.0 0.739 0.762 0.023 12 0 no 0.147 0 0
1 41 GLY QA 52 no 100.0 99.6 4.155 4.173 0.017 5 0 no 0.126 0 0
1 43 TYR QB 33 no 100.0 99.6 0.711 0.714 0.003 7 0 no 0.086 0 0
1 44 SER QB 17 no 63.6 15.4 0.236 1.532 1.296 9 1 yes 1.660 8 16
1 45 LEU QD 10 no 59.1 57.2 2.645 4.625 1.980 13 4 yes 1.675 13 20
1 46 SER QB 28 no 45.5 14.5 0.125 0.861 0.736 8 2 no 0.455 0 0
1 49 ASP QB 44 yes 81.8 90.4 0.458 0.507 0.049 6 0 no 0.753 0 2
1 50 TRP QB 25 no 100.0 98.5 0.102 0.104 0.002 8 0 no 0.182 0 0
1 51 ASP QB 30 no 9.1 100.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 52 ASP QB 13 no 9.1 83.6 0.000 0.000 0.000 12 8 no 0.002 0 0
1 53 MET QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 GLY QA 24 yes 81.8 64.8 0.125 0.193 0.068 8 0 no 0.255 0 0
1 56 ASP QB 36 no 50.0 39.0 0.007 0.017 0.010 7 3 no 0.275 0 0
1 57 HIS QB 42 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.136 0 0
1 58 VAL QG 2 no 68.2 3.3 0.100 3.018 2.918 25 2 yes 1.704 33 68
1 60 HIS QB 57 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.129 0 0
1 61 TYR QB 63 no 100.0 0.0 0.000 0.015 0.015 4 2 no 0.000 0 0
1 62 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ILE QG 67 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 65 LYS QG 41 no 0.0 0.0 0.000 0.009 0.009 6 0 no 0.141 0 0
1 66 LEU QD 7 no 72.7 86.1 4.352 5.053 0.701 17 2 yes 1.839 7 11
1 67 ASP QB 40 no 95.5 0.0 0.000 0.013 0.013 6 0 no 0.182 0 0
1 68 ASN QD 66 no 13.6 69.6 0.001 0.002 0.001 3 0 no 0.082 0 0
1 69 GLY QA 29 no 59.1 9.7 0.083 0.854 0.772 8 3 yes 1.216 1 26
1 70 GLY QA 21 no 31.8 39.7 0.396 0.997 0.601 9 3 yes 0.895 0 17
1 71 TYR QB 48 no 100.0 100.0 0.585 0.585 0.000 6 2 no 0.072 0 0
1 72 TYR QB 19 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 78 GLN QB 51 no 36.4 13.3 0.086 0.647 0.561 5 0 yes 1.637 6 8
1 78 GLN QE 27 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.048 0 0
1 78 GLN QG 39 yes 90.9 94.9 0.105 0.110 0.006 6 0 no 0.172 0 0
1 80 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 82 LEU QD 4 no 100.0 99.4 3.106 3.126 0.020 21 1 no 0.201 0 0
1 84 GLN QB 55 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.113 0 0
1 84 GLN QE 65 no 4.5 90.2 0.015 0.017 0.002 3 0 no 0.149 0 0
1 84 GLN QG 50 no 100.0 0.0 0.000 0.018 0.018 5 0 no 0.218 0 0
1 85 LEU QD 8 no 100.0 94.4 13.974 14.808 0.834 17 3 no 0.293 0 0
1 86 VAL QG 3 no 100.0 98.9 0.629 0.636 0.007 23 3 no 0.191 0 0
1 87 GLN QB 38 no 100.0 0.0 0.000 0.034 0.034 6 0 no 0.211 0 0
1 88 HIS QB 23 no 100.0 16.8 0.002 0.011 0.009 8 0 no 0.139 0 0
1 89 TYR QB 26 no 90.9 98.1 0.296 0.302 0.006 8 2 no 0.100 0 0
1 90 SER QB 20 no 4.5 1.1 0.001 0.063 0.062 9 3 no 0.069 0 0
1 91 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 92 ARG QB 32 no 95.5 95.4 0.701 0.735 0.034 7 0 no 0.839 0 1
1 92 ARG QG 49 no 90.9 100.0 0.030 0.030 0.000 5 0 no 0.014 0 0
1 95 GLY QA 22 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.122 0 0
1 96 LEU QD 5 no 86.4 92.9 3.974 4.280 0.305 20 0 yes 1.359 3 5
1 98 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 LEU QD 1 no 54.5 59.5 5.554 9.334 3.780 26 10 yes 2.592 36 49
1 101 VAL QG 16 no 72.7 64.9 2.603 4.012 1.409 10 0 yes 2.357 6 7
1 102 VAL QG 31 no 68.2 70.3 7.417 10.555 3.138 7 0 yes 2.437 22 25
1 104 SER QB 64 no 36.4 58.0 0.049 0.084 0.035 3 0 no 0.488 0 0
1 105 HIS QB 72 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 106 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
2 3 GLN QE 71 no 54.5 100.0 0.214 0.214 0.000 1 0 no 0.000 0 0
2 10 TYR QB 15 no 0.0 0.0 0.000 0.003 0.003 10 0 no 0.083 0 0
stop_
save_
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