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 |
|
|
528796 |
2lnb   |
18158 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lnb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 82
_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 0.102
_Stereo_assign_list.Total_e_high_states 183.192
_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 11 MET QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ARG QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ARG QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 17 GLU QG 52 no 25.0 100.0 0.113 0.113 0.000 8 4 no 0.000 0 0
1 19 HIS QB 70 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.140 0 0
1 20 LEU QB 42 no 100.0 100.0 0.227 0.227 0.000 11 5 no 0.000 0 0
1 20 LEU QD 8 no 100.0 99.8 1.521 1.524 0.003 46 21 no 0.091 0 0
1 21 GLU QG 30 no 100.0 99.6 0.726 0.728 0.003 15 6 no 0.146 0 0
1 22 GLN QG 61 no 85.0 83.8 0.001 0.001 0.000 5 0 no 0.122 0 0
1 23 ARG QB 46 no 80.0 96.8 0.015 0.016 0.001 9 2 no 0.101 0 0
1 23 ARG QD 72 no 100.0 0.0 0.000 0.015 0.015 4 2 no 0.239 0 0
1 24 ILE QG 28 no 75.0 99.8 0.059 0.059 0.000 16 9 no 0.053 0 0
1 25 LEU QB 32 no 100.0 99.8 0.136 0.136 0.000 14 6 no 0.053 0 0
1 25 LEU QD 13 no 100.0 100.0 3.930 3.931 0.001 31 12 no 0.077 0 0
1 26 GLN QG 45 no 100.0 100.0 0.360 0.360 0.000 9 1 no 0.000 0 0
1 27 VAL QG 12 no 100.0 99.9 14.183 14.199 0.015 31 11 no 0.239 0 0
1 28 LEU QB 31 no 100.0 0.0 0.000 0.001 0.001 15 7 no 0.072 0 0
1 28 LEU QD 7 no 100.0 100.0 8.408 8.408 0.001 49 16 no 0.093 0 0
1 30 GLU QG 54 no 70.0 65.9 0.003 0.005 0.002 7 0 no 0.121 0 0
1 32 GLY QA 74 no 100.0 100.0 0.152 0.152 0.000 3 0 no 0.000 0 0
1 34 PRO QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 PRO QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 PRO QG 51 no 40.0 100.0 0.267 0.267 0.000 8 2 no 0.009 0 0
1 35 VAL QG 9 no 100.0 100.0 30.287 30.290 0.003 40 15 no 0.154 0 0
1 36 LYS QB 22 no 100.0 99.9 2.149 2.150 0.001 17 3 no 0.076 0 0
1 37 LEU QB 15 no 100.0 100.0 0.255 0.255 0.000 21 7 no 0.000 0 0
1 37 LEU QD 2 no 100.0 100.0 9.898 9.901 0.002 56 30 no 0.118 0 0
1 39 GLN QB 18 no 100.0 99.9 0.960 0.961 0.001 19 5 no 0.079 0 0
1 39 GLN QE 71 no 25.0 99.9 0.035 0.035 0.000 4 2 no 0.024 0 0
1 39 GLN QG 21 no 100.0 99.9 1.796 1.798 0.002 18 11 no 0.111 0 0
1 40 LEU QB 24 no 65.0 100.0 0.016 0.016 0.000 17 13 no 0.000 0 0
1 40 LEU QD 5 no 100.0 100.0 18.348 18.350 0.001 53 25 no 0.116 0 0
1 41 VAL QG 10 no 100.0 100.0 10.789 10.789 0.000 36 13 no 0.065 0 0
1 42 LYS QD 36 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.006 0 0
1 42 LYS QG 49 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.094 0 0
1 43 GLU QB 27 no 100.0 100.0 2.219 2.219 0.000 16 9 no 0.073 0 0
1 44 CYS QB 33 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 45 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 GLN QG 48 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.112 0 0
1 47 PRO QB 34 no 100.0 99.8 1.424 1.427 0.002 13 0 no 0.105 0 0
1 48 LYS QB 23 no 100.0 99.5 0.253 0.254 0.001 17 11 no 0.118 0 0
1 48 LYS QE 60 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.078 0 0
1 48 LYS QG 19 no 50.0 100.0 0.049 0.049 0.000 19 10 no 0.021 0 0
1 49 ARG QG 67 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.082 0 0
1 50 GLU QG 40 no 50.0 96.4 0.181 0.188 0.007 12 6 no 0.226 0 0
1 51 LEU QB 17 no 100.0 100.0 2.418 2.418 0.000 21 13 no 0.000 0 0
1 51 LEU QD 3 no 100.0 100.0 20.193 20.198 0.005 55 23 no 0.134 0 0
1 52 ASN QB 37 no 55.0 81.2 0.008 0.010 0.002 12 3 no 0.153 0 0
1 52 ASN QD 55 no 45.0 99.4 0.172 0.174 0.001 7 5 no 0.081 0 0
1 53 GLN QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 VAL QG 6 no 100.0 99.9 9.366 9.372 0.006 50 15 no 0.226 0 0
1 55 LEU QB 50 no 100.0 100.0 0.005 0.005 0.000 8 2 no 0.000 0 0
1 55 LEU QD 1 no 100.0 100.0 7.374 7.375 0.000 58 29 no 0.061 0 0
1 57 ARG QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 MET QB 20 no 100.0 0.0 0.000 0.000 0.000 18 10 no 0.047 0 0
1 58 MET QG 39 no 100.0 0.0 0.000 0.002 0.002 12 6 no 0.096 0 0
1 59 LYS QB 41 no 10.0 97.5 0.003 0.003 0.000 11 2 no 0.036 0 0
1 59 LYS QG 35 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 60 LYS QB 47 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.093 0 0
1 60 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLU QB 25 no 10.0 100.0 0.001 0.001 0.000 16 7 no 0.000 0 0
1 61 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 62 LEU QD 38 no 55.0 100.0 1.185 1.185 0.000 12 4 no 0.000 0 0
1 63 LYS QB 16 no 100.0 99.8 0.769 0.771 0.001 21 11 no 0.077 0 0
1 63 LYS QD 29 no 20.0 100.0 0.008 0.008 0.000 16 10 no 0.000 0 0
1 63 LYS QE 62 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 64 VAL QG 4 no 100.0 100.0 13.927 13.927 0.000 53 19 no 0.048 0 0
1 65 SER QB 53 no 100.0 99.6 0.376 0.378 0.001 7 0 no 0.120 0 0
1 66 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 LEU QD 14 no 100.0 99.3 0.572 0.576 0.004 28 0 no 0.117 0 0
1 68 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.029 0 0
1 69 PRO QD 58 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.029 0 0
1 72 TRP QB 44 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 73 CYS QB 43 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.050 0 0
1 74 LEU QB 26 no 55.0 96.6 0.012 0.013 0.000 16 8 no 0.062 0 0
1 74 LEU QD 11 no 100.0 100.0 17.936 17.944 0.008 31 9 no 0.240 0 0
1 75 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 GLY QA 56 no 5.0 45.3 0.001 0.003 0.002 6 0 no 0.153 0 0
1 79 PRO QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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