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 |
|
|
518867 |
2lfr   |
17775 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lfr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 110
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.9
_Stereo_assign_list.Deassign_count 13
_Stereo_assign_list.Deassign_percentage 11.8
_Stereo_assign_list.Model_count 18
_Stereo_assign_list.Total_e_low_states 13.010
_Stereo_assign_list.Total_e_high_states 187.380
_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 9 PRO QB 43 no 100.0 100.0 0.060 0.060 0.000 4 0 no 0.000 0 0
1 12 GLU QB 30 no 100.0 100.0 1.745 1.745 0.000 5 0 no 0.018 0 0
1 13 LEU QB 74 no 100.0 100.0 1.930 1.930 0.000 2 1 no 0.000 0 0
1 13 LEU QD 20 no 100.0 100.0 1.168 1.168 0.000 7 0 no 0.000 0 0
1 15 ASN QB 42 no 100.0 100.0 0.051 0.051 0.000 4 0 no 0.000 0 0
1 15 ASN QD 54 no 100.0 100.0 0.319 0.319 0.000 3 0 no 0.000 0 0
1 19 LYS QB 98 no 100.0 100.0 0.846 0.846 0.000 1 0 no 0.000 0 0
1 19 LYS QD 97 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 20 ILE QG 110 no 27.8 100.0 0.004 0.004 0.000 1 1 no 0.000 0 0
1 23 GLY QA 22 no 100.0 100.0 1.687 1.687 0.000 7 1 no 0.000 0 0
1 24 ASN QB 47 no 100.0 100.0 0.534 0.534 0.000 4 1 no 0.001 0 0
1 24 ASN QD 109 no 100.0 100.0 0.706 0.706 0.000 1 1 no 0.001 0 0
1 25 LEU QB 96 no 100.0 100.0 0.170 0.170 0.000 1 0 no 0.000 0 0
1 25 LEU QD 46 no 100.0 100.0 2.865 2.865 0.000 4 1 no 0.000 0 0
1 26 GLU QB 68 no 100.0 100.0 0.157 0.157 0.000 2 0 no 0.000 0 0
1 29 VAL QG 2 no 100.0 100.0 6.873 6.873 0.000 15 6 no 0.000 0 0
1 30 PRO QB 67 no 100.0 100.0 0.107 0.107 0.000 2 0 no 0.000 0 0
1 30 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.024 0 0
1 30 PRO QG 53 no 100.0 100.0 0.665 0.665 0.000 3 0 no 0.004 0 0
1 31 HIS QB 26 no 100.0 100.0 1.854 1.854 0.000 6 1 no 0.006 0 0
1 32 GLN QB 108 no 27.8 100.0 0.007 0.007 0.000 1 1 no 0.000 0 0
1 32 GLN QE 12 no 94.4 100.0 1.409 1.410 0.000 9 4 no 0.038 0 0
1 34 ARG QB 16 no 100.0 100.0 3.966 3.966 0.000 8 5 no 0.006 0 0
1 34 ARG QD 19 no 100.0 100.0 1.916 1.917 0.000 7 0 no 0.039 0 0
1 34 ARG QH2 95 no 100.0 100.0 1.378 1.378 0.000 1 0 no 0.000 0 0
1 36 ASP QB 94 no 100.0 100.0 0.406 0.406 0.000 1 0 no 0.000 0 0
1 37 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLY QA 4 no 100.0 100.0 1.228 1.228 0.000 14 4 no 0.000 0 0
1 41 LEU QB 41 no 100.0 100.0 0.992 0.992 0.000 4 0 no 0.000 0 0
1 41 LEU QD 10 no 94.4 30.3 0.611 2.018 1.407 10 3 yes 1.072 18 29
1 43 LYS QB 93 no 100.0 100.0 1.175 1.175 0.000 1 0 no 0.000 0 0
1 46 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.020 0 0
1 47 ARG QB 52 no 100.0 100.0 1.309 1.309 0.000 3 0 no 0.000 0 0
1 48 LEU QB 33 no 100.0 82.1 1.907 2.322 0.415 5 2 yes 1.040 1 34
1 48 LEU QD 8 no 100.0 46.4 0.746 1.607 0.861 12 2 yes 0.713 0 35
1 49 ARG QB 14 no 100.0 100.0 0.291 0.291 0.000 8 3 no 0.000 0 0
1 49 ARG QD 35 no 100.0 100.0 1.676 1.676 0.000 5 3 no 0.000 0 0
1 49 ARG QH2 92 no 100.0 100.0 1.862 1.862 0.000 1 0 no 0.000 0 0
1 52 LEU QB 91 no 100.0 100.0 2.046 2.046 0.000 1 0 no 0.000 0 0
1 52 LEU QD 40 no 100.0 100.0 2.279 2.279 0.000 4 0 no 0.000 0 0
1 62 LEU QD 107 no 100.0 100.0 0.620 0.620 0.000 1 1 no 0.000 0 0
1 65 GLY QA 90 no 94.4 100.0 0.373 0.373 0.000 1 0 no 0.000 0 0
1 66 VAL QG 58 no 100.0 100.0 1.125 1.125 0.000 3 2 no 0.000 0 0
1 70 LEU QD 89 no 100.0 100.0 0.333 0.333 0.000 1 0 no 0.000 0 0
1 73 PRO QD 88 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 74 LEU QD 106 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 89 GLY QA 29 no 100.0 100.0 1.278 1.278 0.000 5 0 no 0.000 0 0
1 90 TYR QD 73 no 88.9 87.7 6.510 7.424 0.914 2 1 yes 2.259 2 4
1 90 TYR QE 72 no 88.9 88.2 8.171 9.262 1.091 2 1 yes 2.408 2 3
1 91 LEU QB 65 no 72.2 24.6 0.079 0.321 0.242 2 0 yes 0.608 0 16
1 91 LEU QD 7 no 88.9 82.5 4.208 5.100 0.893 12 2 yes 2.124 4 4
1 98 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 CYS QB 105 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 109 PHE QD 56 no 100.0 100.0 13.342 13.342 0.000 3 1 no 0.000 0 0
1 109 PHE QE 32 no 100.0 100.0 6.935 6.935 0.000 5 2 no 0.006 0 0
2 9 PRO QB 39 no 100.0 100.0 0.059 0.059 0.000 4 0 no 0.000 0 0
2 12 GLU QB 28 no 100.0 100.0 1.743 1.743 0.000 5 0 no 0.020 0 0
2 13 LEU QB 71 no 100.0 100.0 2.147 2.147 0.000 2 1 no 0.000 0 0
2 13 LEU QD 18 no 100.0 100.0 1.297 1.297 0.000 7 0 no 0.000 0 0
2 15 ASN QB 38 no 100.0 100.0 0.041 0.041 0.000 4 0 no 0.000 0 0
2 15 ASN QD 51 no 100.0 100.0 0.220 0.220 0.000 3 0 no 0.000 0 0
2 19 LYS QB 87 no 100.0 100.0 0.839 0.839 0.000 1 0 no 0.000 0 0
2 19 LYS QD 86 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 20 ILE QG 104 no 38.9 100.0 0.005 0.005 0.000 1 1 no 0.000 0 0
2 23 GLY QA 21 no 100.0 100.0 1.326 1.326 0.000 7 1 no 0.000 0 0
2 24 ASN QB 45 no 100.0 100.0 0.690 0.690 0.000 4 1 no 0.000 0 0
2 24 ASN QD 103 no 100.0 100.0 0.711 0.711 0.000 1 1 no 0.000 0 0
2 25 LEU QB 85 no 100.0 100.0 0.162 0.162 0.000 1 0 no 0.000 0 0
2 25 LEU QD 44 no 100.0 100.0 2.307 2.307 0.000 4 1 no 0.000 0 0
2 26 GLU QB 63 no 100.0 100.0 0.155 0.155 0.000 2 0 no 0.000 0 0
2 29 VAL QG 1 no 100.0 100.0 6.254 6.254 0.000 15 6 no 0.000 0 0
2 30 PRO QB 62 no 100.0 100.0 0.102 0.102 0.000 2 0 no 0.000 0 0
2 30 PRO QD 23 no 5.6 85.6 0.001 0.001 0.000 7 2 no 0.020 0 0
2 30 PRO QG 50 no 100.0 100.0 0.715 0.715 0.000 3 0 no 0.009 0 0
2 31 HIS QB 25 no 100.0 100.0 1.518 1.518 0.000 6 1 no 0.000 0 0
2 32 GLN QB 102 no 5.6 100.0 0.003 0.003 0.000 1 1 no 0.000 0 0
2 32 GLN QE 11 no 88.9 100.0 1.405 1.405 0.000 9 4 no 0.033 0 0
2 34 ARG QB 15 no 100.0 100.0 3.746 3.746 0.000 8 5 no 0.000 0 0
2 34 ARG QD 17 no 100.0 99.8 1.562 1.565 0.003 7 0 no 0.229 0 0
2 34 ARG QH2 84 no 100.0 100.0 1.284 1.284 0.000 1 0 no 0.000 0 0
2 36 ASP QB 83 no 100.0 100.0 0.331 0.331 0.000 1 0 no 0.000 0 0
2 37 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 39 GLY QA 3 no 100.0 100.0 0.756 0.756 0.000 14 4 no 0.000 0 0
2 41 LEU QB 37 no 100.0 100.0 1.140 1.140 0.000 4 0 no 0.000 0 0
2 41 LEU QD 9 no 72.2 14.1 0.241 1.705 1.464 10 3 yes 1.086 18 32
2 43 LYS QB 82 no 100.0 100.0 1.260 1.260 0.000 1 0 no 0.000 0 0
2 46 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.018 0 0
2 47 ARG QB 49 no 100.0 100.0 1.341 1.341 0.000 3 0 no 0.000 0 0
2 48 LEU QB 31 no 100.0 81.5 1.767 2.168 0.401 5 2 yes 1.032 1 35
2 48 LEU QD 6 no 94.4 41.5 0.626 1.507 0.881 12 2 yes 0.717 0 35
2 49 ARG QB 13 no 100.0 100.0 0.288 0.288 0.000 8 3 no 0.000 0 0
2 49 ARG QD 34 no 100.0 100.0 2.020 2.020 0.000 5 3 no 0.007 0 0
2 49 ARG QH2 81 no 100.0 100.0 1.893 1.893 0.000 1 0 no 0.000 0 0
2 52 LEU QB 80 no 100.0 100.0 2.065 2.065 0.000 1 0 no 0.000 0 0
2 52 LEU QD 36 no 100.0 100.0 2.242 2.242 0.000 4 0 no 0.000 0 0
2 62 LEU QD 101 no 100.0 100.0 0.666 0.666 0.000 1 1 no 0.000 0 0
2 65 GLY QA 79 no 94.4 100.0 0.244 0.244 0.000 1 0 no 0.007 0 0
2 66 VAL QG 57 no 100.0 100.0 1.540 1.540 0.000 3 2 no 0.000 0 0
2 70 LEU QD 78 no 100.0 100.0 0.359 0.359 0.000 1 0 no 0.000 0 0
2 73 PRO QD 77 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 74 LEU QD 100 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 89 GLY QA 27 no 100.0 100.0 1.212 1.212 0.000 5 0 no 0.000 0 0
2 90 TYR QD 70 no 83.3 80.9 5.567 6.877 1.310 2 1 yes 2.332 3 5
2 90 TYR QE 69 no 83.3 81.2 7.078 8.721 1.643 2 1 yes 2.673 3 4
2 91 LEU QB 60 yes 88.9 56.4 0.189 0.335 0.146 2 0 no 0.642 0 1
2 91 LEU QD 5 no 83.3 73.4 3.692 5.029 1.337 12 2 yes 2.430 6 6
2 98 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 102 CYS QB 99 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 109 PHE QD 55 no 100.0 100.0 13.081 13.081 0.000 3 1 no 0.006 0 0
2 109 PHE QE 48 no 100.0 100.0 6.562 6.562 0.000 4 2 no 0.000 0 0
stop_
save_
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