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 |
|
|
610466 |
5lfi   |
34018 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5lfi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 84
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.2
_Stereo_assign_list.Deassign_count 24
_Stereo_assign_list.Deassign_percentage 28.6
_Stereo_assign_list.Model_count 16
_Stereo_assign_list.Total_e_low_states 46.602
_Stereo_assign_list.Total_e_high_states 133.987
_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 14 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 24 GLN QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ILE QG 35 no 100.0 0.0 0.000 0.027 0.027 6 0 no 0.217 0 0
1 27 PHE QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 28 GLU QG 68 no 93.8 0.0 0.000 0.999 0.999 4 4 no 0.750 0 6
1 29 ASN QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 ASN QD 18 no 100.0 0.0 0.000 1.175 1.175 8 0 yes 1.699 5 18
1 30 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 31 LEU QD 4 no 6.3 0.0 0.000 0.947 0.947 16 4 yes 1.248 6 17
1 32 ARG QB 60 no 100.0 0.0 0.000 0.233 0.233 4 0 yes 0.655 0 10
1 34 MET QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 MET QG 34 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.144 0 0
1 35 LEU QB 10 no 100.0 93.7 2.132 2.275 0.143 12 2 no 0.529 0 1
1 35 LEU QD 14 no 100.0 0.0 0.000 0.229 0.229 10 2 no 0.997 0 4
1 39 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.008 0 0
1 39 LEU QD 5 no 6.3 0.0 0.000 3.341 3.341 16 8 yes 1.790 20 38
1 40 GLU QB 82 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.105 0 0
1 40 GLU QG 81 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.239 0 0
1 41 LYS QB 33 no 100.0 0.0 0.000 0.029 0.029 6 0 no 0.293 0 0
1 41 LYS QE 41 no 0.0 0.0 0.000 0.037 0.037 6 4 no 0.514 0 1
1 41 LYS QG 8 no 93.8 69.8 0.857 1.227 0.370 13 4 yes 1.465 3 3
1 42 ASP QB 59 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.135 0 0
1 43 ILE QG 32 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.152 0 0
1 44 SER QB 17 no 0.0 0.0 0.000 0.333 0.333 8 0 yes 1.072 4 6
1 45 GLN QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLU QB 37 no 100.0 0.0 0.000 0.221 0.221 6 2 no 0.619 0 5
1 46 GLU QG 58 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.191 0 0
1 47 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLU QG 67 no 100.0 0.0 0.000 0.279 0.279 4 2 no 0.901 0 4
1 48 ARG QB 19 no 100.0 19.6 0.168 0.855 0.687 8 1 yes 0.584 0 13
1 49 ASN QB 16 no 100.0 87.4 1.703 1.948 0.245 9 1 yes 0.597 0 8
1 49 ASN QD 9 no 100.0 43.8 1.685 3.845 2.160 12 1 yes 1.766 9 26
1 51 LEU QB 78 no 100.0 0.0 0.000 0.043 0.043 2 0 no 0.348 0 0
1 51 LEU QD 2 no 100.0 46.3 9.088 19.608 10.520 26 1 yes 2.445 53 122
1 52 ASN QB 31 no 100.0 0.0 0.000 0.028 0.028 6 0 no 0.254 0 0
1 52 ASN QD 7 yes 93.8 13.8 0.560 4.052 3.492 13 4 yes 1.186 4 27
1 53 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 GLU QB 57 no 100.0 0.0 0.000 0.025 0.025 4 0 no 0.414 0 0
1 56 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.068 0 0
1 56 LYS QG 77 no 0.0 0.0 0.000 0.061 0.061 2 0 no 0.585 0 2
1 58 LEU QB 40 no 100.0 0.0 0.000 0.010 0.010 6 4 no 0.210 0 0
1 58 LEU QD 15 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.120 0 0
1 59 ASP QB 55 no 100.0 0.0 0.000 0.069 0.069 4 0 no 0.855 0 1
1 60 ASN QB 29 no 100.0 0.0 0.000 0.251 0.251 6 0 yes 1.065 2 4
1 62 GLU QB 54 no 100.0 0.0 0.000 0.135 0.135 4 0 no 0.489 0 0
1 62 GLU QG 28 no 100.0 0.0 0.000 0.600 0.600 6 0 yes 1.247 2 13
1 63 TYR QB 76 no 100.0 0.0 0.000 0.042 0.042 2 0 no 0.295 0 0
1 64 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LEU QD 3 no 93.8 0.0 0.000 4.578 4.578 20 4 yes 1.879 35 60
1 66 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 LEU QB 39 no 100.0 0.0 0.000 0.056 0.056 6 4 no 0.936 0 1
1 69 LEU QD 38 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.182 0 0
1 70 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 71 LEU QB 27 no 100.0 0.0 0.000 0.066 0.066 6 0 no 0.722 0 2
1 71 LEU QD 13 no 6.3 0.0 0.000 1.528 1.528 10 0 yes 1.691 8 24
1 72 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 ARG QD 50 no 100.0 0.0 0.000 0.176 0.176 4 0 yes 0.621 0 8
1 72 ARG QG 73 no 0.0 0.0 0.000 0.273 0.273 2 0 yes 0.797 0 8
1 73 LYS QB 49 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.095 0 0
1 75 LEU QB 48 no 100.0 0.0 0.000 0.039 0.039 4 0 no 0.397 0 0
1 75 LEU QD 26 no 0.0 0.0 0.000 0.677 0.677 6 0 yes 1.036 1 13
1 77 PRO QD 25 no 100.0 0.0 0.000 0.076 0.076 6 0 no 0.430 0 0
1 77 PRO QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.051 0 0
1 78 LEU QD 1 no 100.0 93.7 65.591 69.994 4.403 46 12 yes 1.211 12 102
1 80 ILE QG 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 81 ASN QB 23 no 100.0 0.0 0.000 0.150 0.150 6 0 no 0.683 0 4
1 81 ASN QD 66 no 0.0 0.0 0.000 0.963 0.963 4 2 yes 1.602 4 16
1 82 ARG QD 47 no 100.0 0.0 0.000 0.019 0.019 4 0 no 0.207 0 0
1 82 ARG QG 71 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.075 0 0
1 84 LEU QD 36 no 100.0 0.0 0.000 0.736 0.736 6 2 yes 1.057 2 11
1 85 ASN QB 6 no 100.0 68.1 5.601 8.221 2.621 14 2 yes 1.776 20 32
1 85 ASN QD 20 no 93.8 0.0 0.000 0.975 0.975 8 2 yes 1.288 6 16
1 86 HIS QB 70 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.077 0 0
1 87 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 GLU QG 45 no 100.0 0.0 0.000 0.181 0.181 4 0 no 0.640 0 8
1 91 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 TYR QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.062 0 0
1 93 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ILE QG 12 no 100.0 0.0 0.000 0.013 0.013 10 0 no 0.191 0 0
1 105 LEU QD 11 no 93.8 0.0 0.000 2.315 2.315 10 0 yes 2.259 13 33
stop_
save_
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