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 |
|
|
470663 |
1aot   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1aot
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 73
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 9.6
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 0.812
_Stereo_assign_list.Total_e_high_states 106.715
_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 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 5 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 TRP QB 46 no 100.0 100.0 0.770 0.770 0.000 6 0 no 0.000 0 0
1 8 TYR QB 35 no 100.0 99.3 3.087 3.107 0.021 7 0 no 0.138 0 0
1 9 PHE QB 47 no 100.0 99.0 0.510 0.515 0.005 6 1 no 0.071 0 0
1 10 GLY QA 18 yes 100.0 99.8 0.110 0.111 0.000 9 1 no 0.014 0 0
1 12 LEU QD 6 no 100.0 99.9 21.158 21.174 0.016 20 4 no 0.110 0 0
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 100.0 0.0 0.000 0.021 0.021 12 2 no 0.112 0 0
1 18 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 LEU QD 14 yes 100.0 100.0 1.059 1.059 0.000 11 3 no 0.020 0 0
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 0.002 0.002 4 0 no 0.040 0 0
1 27 PRO QD 70 no 100.0 100.0 0.033 0.033 0.000 2 0 no 0.182 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 100.0 100.0 4.839 4.839 0.001 13 1 no 0.029 0 0
1 35 GLU QB 34 no 100.0 0.0 0.000 0.012 0.012 7 0 no 0.108 0 0
1 36 SER QB 11 no 100.0 97.2 0.901 0.927 0.026 12 0 no 0.117 0 0
1 41 GLY QA 52 no 100.0 99.6 4.159 4.176 0.017 5 0 no 0.095 0 0
1 43 TYR QB 33 no 100.0 99.6 0.680 0.683 0.003 7 0 no 0.045 0 0
1 44 SER QB 17 no 100.0 96.0 2.134 2.222 0.089 9 1 no 0.255 0 0
1 45 LEU QD 10 no 100.0 99.8 7.922 7.936 0.014 13 4 no 0.112 0 0
1 46 SER QB 28 no 100.0 100.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 49 ASP QB 44 yes 100.0 100.0 0.941 0.941 0.000 6 0 no 0.001 0 0
1 50 TRP QB 25 no 100.0 100.0 0.143 0.143 0.000 8 0 no 0.000 0 0
1 51 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 52 ASP QB 13 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 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 100.0 64.3 0.121 0.188 0.067 8 0 no 0.252 0 0
1 56 ASP QB 36 no 100.0 0.0 0.000 0.005 0.005 7 3 no 0.074 0 0
1 57 HIS QB 42 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.074 0 0
1 58 VAL QG 2 yes 100.0 99.8 4.909 4.921 0.012 25 2 no 0.085 0 0
1 60 HIS QB 57 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.085 0 0
1 61 TYR QB 63 no 100.0 0.0 0.000 0.000 0.000 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 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 66 LEU QD 7 no 100.0 99.9 5.533 5.541 0.008 17 2 no 0.088 0 0
1 67 ASP QB 40 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.074 0 0
1 68 ASN QD 66 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 69 GLY QA 29 yes 100.0 96.9 1.461 1.508 0.047 8 3 no 0.214 0 0
1 70 GLY QA 21 yes 100.0 96.0 0.832 0.866 0.034 9 3 no 0.214 0 0
1 71 TYR QB 48 no 100.0 100.0 0.198 0.198 0.000 6 2 no 0.000 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 100.0 99.0 1.419 1.434 0.015 5 0 no 0.118 0 0
1 78 GLN QE 27 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.043 0 0
1 78 GLN QG 39 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.081 0 0
1 80 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 82 LEU QD 4 no 100.0 96.3 1.719 1.784 0.065 21 1 no 0.211 0 0
1 84 GLN QB 55 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.109 0 0
1 84 GLN QE 65 no 100.0 0.0 0.000 0.002 0.002 3 0 no 0.048 0 0
1 84 GLN QG 50 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 85 LEU QD 8 no 100.0 99.2 11.616 11.706 0.090 17 3 no 0.297 0 0
1 86 VAL QG 3 no 100.0 99.1 0.484 0.488 0.004 23 3 no 0.064 0 0
1 87 GLN QB 38 no 100.0 0.0 0.000 0.042 0.042 6 0 no 0.206 0 0
1 88 HIS QB 23 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.071 0 0
1 89 TYR QB 26 no 100.0 97.1 0.421 0.434 0.013 8 2 no 0.112 0 0
1 90 SER QB 20 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 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 100.0 100.0 0.798 0.798 0.000 7 0 no 0.000 0 0
1 92 ARG QG 49 no 100.0 100.0 0.011 0.011 0.000 5 0 no 0.000 0 0
1 95 GLY QA 22 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.083 0 0
1 96 LEU QD 5 no 100.0 99.7 6.558 6.578 0.019 20 0 no 0.127 0 0
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 100.0 99.3 12.595 12.681 0.086 26 10 no 0.207 0 0
1 101 VAL QG 16 no 100.0 99.9 4.654 4.657 0.003 10 0 no 0.051 0 0
1 102 VAL QG 31 no 100.0 100.0 3.651 3.652 0.001 7 0 no 0.022 0 0
1 104 SER QB 64 no 100.0 100.0 0.091 0.091 0.000 3 0 no 0.000 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 0.005 0.005 2 0 no 0.074 0 0
2 3 GLN QE 71 no 100.0 100.0 0.390 0.390 0.000 1 0 no 0.000 0 0
2 10 TYR QB 15 no 100.0 0.0 0.000 0.009 0.009 10 0 no 0.083 0 0
stop_
save_
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