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 |
|
|
526483 |
2lm1   |
18095 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lm1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 90
_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 0.537
_Stereo_assign_list.Total_e_high_states 132.164
_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 2 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 GLN QE 68 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.204 0 0
1 5 ARG QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 LEU QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 ASN QD 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 LEU QB 66 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.072 0 0
1 9 LEU QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LYS QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 LEU QB 36 no 100.0 100.0 3.212 3.213 0.001 9 2 no 0.084 0 0
1 17 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.051 0 0
1 18 ASN QB 31 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.131 0 0
1 21 ASP QB 64 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.104 0 0
1 22 GLN QE 41 no 100.0 99.8 0.398 0.399 0.001 7 0 no 0.087 0 0
1 22 GLN QG 38 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.110 0 0
1 23 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 PHE QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 TRP QB 9 no 100.0 99.6 1.395 1.401 0.006 20 3 no 0.176 0 0
1 29 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 LEU QD 33 no 100.0 0.0 0.000 0.005 0.005 10 4 no 0.149 0 0
1 30 GLN QB 35 no 100.0 100.0 0.999 1.000 0.000 9 0 no 0.038 0 0
1 30 GLN QE 73 no 100.0 0.0 0.000 0.002 0.002 4 4 no 0.149 0 0
1 30 GLN QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LEU QB 6 no 100.0 99.5 1.249 1.255 0.006 24 7 no 0.139 0 0
1 34 LEU QD 17 no 0.0 0.0 0.000 0.004 0.004 14 4 no 0.183 0 0
1 35 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 ILE QG 34 no 100.0 99.8 2.722 2.728 0.006 9 0 no 0.219 0 0
1 37 PRO QB 10 no 100.0 99.3 1.186 1.194 0.008 20 5 no 0.177 0 0
1 37 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 38 MET QB 11 no 100.0 99.2 6.349 6.397 0.048 18 3 no 0.367 0 0
1 39 VAL QG 7 no 100.0 99.9 16.093 16.101 0.008 21 3 no 0.276 0 0
1 40 GLU QB 18 no 100.0 99.0 1.867 1.886 0.019 14 6 no 0.234 0 0
1 40 GLU QG 72 no 100.0 0.0 0.000 0.006 0.006 4 4 no 0.340 0 0
1 42 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 44 LEU QB 4 no 100.0 98.0 4.957 5.061 0.104 30 7 no 0.386 0 0
1 44 LEU QD 27 no 0.0 0.0 0.000 0.013 0.013 12 6 no 0.296 0 0
1 45 ASP QB 21 no 100.0 99.6 0.911 0.915 0.004 13 0 no 0.132 0 0
1 46 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 46 LEU QD 8 no 100.0 100.0 7.583 7.584 0.001 21 6 no 0.081 0 0
1 47 TYR QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 LEU QB 29 no 100.0 99.9 0.338 0.339 0.000 11 2 no 0.098 0 0
1 50 HIS QB 45 no 100.0 99.8 1.588 1.591 0.003 6 0 no 0.164 0 0
1 51 ARG QB 42 no 100.0 99.4 1.933 1.945 0.012 7 1 no 0.204 0 0
1 51 ARG QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ARG QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 ILE QG 22 no 100.0 99.9 2.164 2.166 0.003 13 1 no 0.163 0 0
1 53 VAL QG 1 no 100.0 100.0 23.854 23.863 0.009 46 6 no 0.257 0 0
1 55 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 57 GLY QA 43 no 100.0 100.0 0.867 0.867 0.000 6 0 no 0.000 0 0
1 58 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLN QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 GLN QE 56 no 0.0 0.0 0.000 0.012 0.012 4 0 no 0.227 0 0
1 64 LYS QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ASP QB 25 no 100.0 99.4 1.861 1.873 0.012 12 2 no 0.217 0 0
1 66 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.013 0 0
1 68 TRP QB 39 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.021 0 0
1 70 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 VAL QG 3 no 100.0 100.0 8.082 8.082 0.000 31 5 no 0.000 0 0
1 75 MET QB 55 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.252 0 0
1 76 GLN QE 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 TYR QB 30 no 100.0 99.9 0.907 0.908 0.001 11 7 no 0.109 0 0
1 78 PRO QD 19 no 95.0 99.6 1.111 1.116 0.005 14 9 no 0.171 0 0
1 83 VAL QG 2 no 95.0 97.6 3.128 3.204 0.076 32 12 no 0.340 0 0
1 84 GLY QA 12 no 95.0 100.0 0.332 0.332 0.000 17 6 no 0.000 0 0
1 87 LEU QB 51 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.108 0 0
1 87 LEU QD 5 no 100.0 99.9 12.445 12.460 0.015 30 11 no 0.191 0 0
1 88 LYS QB 23 no 100.0 100.0 1.166 1.166 0.000 12 0 no 0.000 0 0
1 88 LYS QE 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 LYS QG 14 no 100.0 99.5 1.481 1.488 0.007 15 1 no 0.179 0 0
1 90 HIS QB 24 no 100.0 0.0 0.000 0.002 0.002 12 2 no 0.135 0 0
1 91 TYR QB 15 no 100.0 96.6 0.550 0.569 0.019 15 3 no 0.233 0 0
1 92 GLU QB 26 no 100.0 97.4 1.825 1.875 0.049 12 3 no 0.265 0 0
1 92 GLU QG 20 no 100.0 99.7 2.801 2.810 0.010 13 0 no 0.184 0 0
1 93 ARG QG 28 no 100.0 97.8 1.564 1.599 0.035 11 1 no 0.226 0 0
1 94 ILE QG 37 no 100.0 99.6 0.268 0.269 0.001 8 0 no 0.123 0 0
1 95 LEU QB 32 no 100.0 99.7 1.623 1.628 0.004 10 2 no 0.165 0 0
1 97 PRO QD 13 no 100.0 99.9 1.975 1.976 0.001 16 0 no 0.112 0 0
1 98 PHE QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.047 0 0
1 99 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.044 0 0
1 100 VAL QG 16 no 100.0 100.0 10.843 10.844 0.000 14 4 no 0.047 0 0
1 101 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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