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 |
|
|
618419 |
5mpl   |
34080 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5mpl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 85
_Stereo_assign_list.Swap_count 28
_Stereo_assign_list.Swap_percentage 32.9
_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 6.075
_Stereo_assign_list.Total_e_high_states 114.939
_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 8 LEU QB 48 yes 100.0 100.0 0.303 0.303 0.000 5 1 no 0.000 0 0
1 8 LEU QD 17 no 100.0 89.8 2.274 2.532 0.258 11 1 no 0.071 0 0
1 10 VAL QG 25 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.166 0 0
1 11 LYS QG 38 yes 100.0 99.7 0.627 0.629 0.002 7 1 no 0.095 0 0
1 12 LYS QB 37 yes 100.0 95.1 0.727 0.764 0.037 7 1 no 0.073 0 0
1 12 LYS QD 47 yes 95.0 100.0 0.365 0.365 0.000 5 1 no 0.030 0 0
1 12 LYS QG 36 yes 100.0 100.0 0.873 0.873 0.000 7 1 no 0.036 0 0
1 13 ILE QG 14 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.103 0 0
1 14 PHE QB 40 no 100.0 100.0 0.038 0.038 0.000 6 1 no 0.770 0 1
1 15 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.029 0 0
1 17 GLY QA 64 no 95.0 94.6 0.000 0.000 0.000 3 0 no 0.050 0 0
1 23 GLU QB 39 yes 100.0 97.6 0.334 0.342 0.008 6 0 no 0.155 0 0
1 23 GLU QG 30 yes 100.0 99.5 0.721 0.724 0.003 8 0 no 0.116 0 0
1 24 GLU QB 45 yes 100.0 100.0 0.214 0.214 0.000 5 0 no 0.000 0 0
1 24 GLU QG 72 no 25.0 94.8 0.000 0.000 0.000 2 0 no 0.005 0 0
1 25 HIS QB 63 yes 100.0 100.0 1.768 1.768 0.000 3 0 no 0.014 0 0
1 26 HIS QB 35 yes 100.0 100.0 1.157 1.157 0.000 7 1 no 0.000 0 0
1 27 LEU QB 28 yes 100.0 99.9 0.163 0.163 0.000 9 3 no 0.051 0 0
1 27 LEU QD 24 no 100.0 0.0 0.000 0.003 0.003 10 2 no 0.145 0 0
1 28 ARG QB 20 yes 100.0 98.8 0.675 0.683 0.008 11 2 no 0.138 0 0
1 28 ARG QD 53 no 100.0 100.0 0.087 0.087 0.000 4 0 no 0.455 0 0
1 28 ARG QG 19 yes 100.0 100.0 1.419 1.419 0.000 11 2 no 0.000 0 0
1 29 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 TYR QB 13 yes 100.0 99.9 1.057 1.058 0.001 13 4 no 0.072 0 0
1 31 PHE QB 27 yes 100.0 99.7 0.326 0.327 0.001 9 2 no 0.053 0 0
1 32 GLU QB 21 yes 100.0 100.0 3.329 3.329 0.000 11 3 no 0.000 0 0
1 32 GLU QG 16 yes 100.0 85.1 3.825 4.495 0.669 12 4 no 0.116 0 0
1 33 GLN QE 7 no 100.0 62.5 6.576 10.513 3.938 17 4 no 0.116 0 0
1 34 TYR QB 26 no 100.0 96.8 0.013 0.014 0.000 9 2 no 0.221 0 0
1 35 GLY QA 34 yes 100.0 100.0 2.611 2.611 0.000 7 1 no 0.001 0 0
1 36 LYS QG 46 no 55.0 100.0 0.004 0.004 0.000 5 1 no 0.005 0 0
1 37 ILE QG 5 no 100.0 99.0 2.266 2.289 0.023 19 5 no 0.042 0 0
1 38 GLU QB 29 no 60.0 96.6 0.000 0.000 0.000 8 0 no 0.008 0 0
1 38 GLU QG 12 no 45.0 93.7 0.140 0.149 0.009 13 1 no 0.613 0 5
1 40 ILE QG 6 no 100.0 99.8 4.364 4.371 0.007 17 4 no 0.103 0 0
1 41 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 41 GLU QG 71 no 10.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 42 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 43 MET QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 MET QG 62 no 90.0 22.9 0.000 0.000 0.000 3 0 no 0.061 0 0
1 45 ASP QB 15 yes 100.0 99.7 0.637 0.638 0.002 12 1 no 0.137 0 0
1 47 GLY QA 61 no 5.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 48 SER QB 82 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.005 0 0
1 49 GLY QA 56 no 10.0 100.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 50 LYS QG 81 no 85.0 75.7 0.002 0.002 0.001 1 0 no 0.207 0 0
1 51 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 53 GLY QA 79 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 56 PHE QB 23 yes 100.0 100.0 1.713 1.714 0.000 10 1 no 0.039 0 0
1 57 VAL QG 1 no 100.0 100.0 38.501 38.512 0.011 42 9 no 0.105 0 0
1 59 PHE QB 22 yes 100.0 86.8 6.576 7.579 1.004 10 1 no 0.092 0 0
1 60 ASP QB 60 no 20.0 35.8 0.001 0.004 0.003 4 2 no 0.131 0 0
1 61 ASP QB 44 yes 100.0 99.8 1.185 1.188 0.002 5 0 no 0.170 0 0
1 62 HIS QB 67 no 45.0 84.4 0.000 0.000 0.000 3 1 no 0.019 0 0
1 63 ASP QB 78 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.021 0 0
1 66 ASP QB 66 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.043 0 0
1 67 LYS QG 69 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.105 0 0
1 68 ILE QG 10 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.035 0 0
1 69 VAL QG 2 no 100.0 99.9 13.832 13.845 0.014 37 5 no 0.166 0 0
1 70 ILE QG 9 no 100.0 99.5 1.893 1.903 0.010 16 2 no 0.148 0 0
1 71 GLN QE 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 72 LYS QG 33 no 75.0 100.0 0.002 0.002 0.000 7 1 no 0.000 0 0
1 73 TYR QB 42 yes 100.0 100.0 1.560 1.560 0.000 6 2 no 0.021 0 0
1 74 HIS QB 8 yes 100.0 98.8 1.419 1.436 0.017 16 2 no 0.229 0 0
1 76 VAL QG 4 no 100.0 0.0 0.000 0.020 0.020 20 2 no 0.039 0 0
1 77 ASN QB 55 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 80 ASN QD 59 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.051 0 0
1 82 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 82 GLU QG 41 no 95.0 98.9 0.003 0.003 0.000 6 2 no 0.111 0 0
1 83 VAL QG 3 no 100.0 0.0 0.000 0.002 0.002 20 2 no 0.090 0 0
1 84 ARG QB 58 no 35.0 98.8 0.419 0.424 0.005 4 2 no 0.297 0 0
1 84 ARG QD 73 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 84 ARG QG 54 no 10.0 100.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 85 LYS QB 74 no 10.0 100.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 87 LEU QD 65 no 100.0 100.0 0.003 0.003 0.000 3 1 no 0.113 0 0
1 88 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 89 LYS QB 50 yes 100.0 100.0 0.558 0.558 0.000 4 0 no 0.016 0 0
1 89 LYS QD 57 yes 100.0 99.9 1.853 1.855 0.002 4 2 no 0.103 0 0
1 89 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 90 GLN QB 32 yes 100.0 99.9 1.156 1.157 0.001 7 1 no 0.089 0 0
1 91 GLU QB 68 no 100.0 100.0 0.051 0.051 0.000 2 0 no 0.383 0 0
1 92 MET QB 43 yes 100.0 100.0 0.595 0.595 0.000 5 0 no 0.000 0 0
1 92 MET QG 75 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 1 U Q5' 18 no 55.0 99.3 0.648 0.653 0.005 11 2 no 0.148 0 0
2 4 G Q5' 31 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.068 0 0
2 5 U Q5' 49 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.067 0 0
stop_
save_
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