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 |
|
|
485537 |
2k57   |
15825 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k57
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 79
_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 0.016
_Stereo_assign_list.Total_e_high_states 84.764
_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 4 PRO QB 27 no 100.0 99.9 0.408 0.409 0.001 12 7 no 0.066 0 0
1 4 PRO QD 53 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.065 0 0
1 4 PRO QG 43 no 55.0 100.0 0.044 0.044 0.000 8 5 no 0.011 0 0
1 6 VAL QG 4 no 100.0 99.9 2.198 2.200 0.001 25 12 no 0.085 0 0
1 7 ILE QG 19 no 75.0 100.0 0.037 0.037 0.000 15 7 no 0.009 0 0
1 9 LEU QB 10 no 100.0 99.9 4.416 4.419 0.003 18 7 no 0.110 0 0
1 9 LEU QD 1 no 100.0 100.0 27.081 27.083 0.002 41 13 no 0.118 0 0
1 10 ASN QB 32 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 12 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 13 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.026 0 0
1 13 ARG QD 68 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 13 ARG QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 GLU QB 41 no 100.0 100.0 0.409 0.409 0.000 8 4 no 0.000 0 0
1 14 GLU QG 21 no 100.0 99.9 0.776 0.777 0.001 14 4 no 0.085 0 0
1 15 ILE QG 38 no 100.0 100.0 0.029 0.029 0.000 8 1 no 0.000 0 0
1 16 GLN QB 33 no 100.0 100.0 0.506 0.506 0.000 10 5 no 0.000 0 0
1 16 GLN QE 55 no 45.0 99.4 0.053 0.054 0.000 6 6 no 0.070 0 0
1 16 GLN QG 35 no 90.0 100.0 0.038 0.038 0.000 10 6 no 0.000 0 0
1 18 VAL QG 2 no 100.0 100.0 16.539 16.540 0.001 33 9 no 0.060 0 0
1 19 ASP QB 31 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.075 0 0
1 21 PRO QB 14 no 100.0 100.0 0.317 0.317 0.000 17 10 no 0.014 0 0
1 21 PRO QD 18 no 100.0 100.0 0.189 0.189 0.000 15 5 no 0.009 0 0
1 21 PRO QG 24 no 100.0 100.0 0.245 0.245 0.000 14 9 no 0.019 0 0
1 22 LYS QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 LYS QD 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 TYR QB 47 no 60.0 100.0 0.077 0.077 0.000 6 0 no 0.000 0 0
1 24 ASP QB 36 no 95.0 100.0 0.531 0.531 0.000 9 0 no 0.011 0 0
1 25 GLU QB 46 no 100.0 100.0 0.217 0.217 0.000 6 0 no 0.000 0 0
1 25 GLU QG 61 no 50.0 100.0 0.156 0.156 0.000 4 0 no 0.000 0 0
1 26 GLU QB 58 no 100.0 100.0 0.695 0.695 0.000 5 2 no 0.000 0 0
1 26 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 27 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 GLY QA 37 no 55.0 99.9 0.074 0.074 0.000 9 2 no 0.038 0 0
1 29 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 30 TYR QB 26 no 90.0 100.0 0.593 0.593 0.000 12 4 no 0.000 0 0
1 31 GLU QB 42 no 100.0 100.0 0.153 0.153 0.000 8 5 no 0.000 0 0
1 31 GLU QG 30 no 100.0 99.5 0.046 0.046 0.000 11 4 no 0.051 0 0
1 32 PHE QB 11 no 100.0 100.0 1.332 1.332 0.000 18 8 no 0.019 0 0
1 33 LYS QB 29 no 100.0 100.0 2.106 2.106 0.000 11 4 no 0.020 0 0
1 33 LYS QD 54 no 100.0 100.0 0.878 0.878 0.000 6 3 no 0.040 0 0
1 33 LYS QE 57 no 65.0 100.0 0.607 0.607 0.000 5 2 no 0.000 0 0
1 33 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLN QB 15 no 100.0 100.0 1.069 1.069 0.000 16 4 no 0.028 0 0
1 34 GLN QE 16 no 100.0 0.0 0.000 0.001 0.001 16 12 no 0.047 0 0
1 34 GLN QG 8 no 100.0 100.0 1.266 1.266 0.000 19 3 no 0.000 0 0
1 35 LEU QB 59 no 100.0 100.0 0.096 0.096 0.000 5 3 no 0.000 0 0
1 35 LEU QD 9 no 100.0 100.0 2.001 2.001 0.000 19 11 no 0.070 0 0
1 36 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LYS QB 13 no 100.0 100.0 1.154 1.154 0.000 17 9 no 0.028 0 0
1 38 LYS QD 49 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 38 LYS QE 69 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.047 0 0
1 38 LYS QG 44 no 100.0 100.0 0.099 0.099 0.000 7 0 no 0.014 0 0
1 39 GLN QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLN QE 67 no 100.0 100.0 0.182 0.182 0.000 4 2 no 0.000 0 0
1 39 GLN QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ARG QB 20 no 100.0 100.0 0.241 0.241 0.000 14 3 no 0.017 0 0
1 41 ARG QD 79 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 41 ARG QG 34 no 100.0 99.8 0.134 0.134 0.000 10 6 no 0.051 0 0
1 42 ILE QG 22 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 43 ASN QB 25 no 100.0 100.0 2.015 2.015 0.000 12 2 no 0.017 0 0
1 44 LYS QB 17 no 100.0 100.0 0.446 0.446 0.000 15 2 no 0.000 0 0
1 44 LYS QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 44 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLN QB 5 no 100.0 100.0 0.747 0.747 0.000 21 7 no 0.021 0 0
1 46 GLN QE 66 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.017 0 0
1 46 GLN QG 28 no 100.0 0.0 0.000 0.003 0.003 12 8 no 0.110 0 0
1 48 ARG QB 6 no 100.0 100.0 0.521 0.521 0.000 20 4 no 0.020 0 0
1 48 ARG QD 39 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.033 0 0
1 48 ARG QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 VAL QG 3 no 100.0 100.0 10.235 10.236 0.000 28 11 no 0.044 0 0
1 51 LYS QB 48 no 90.0 99.9 0.008 0.008 0.000 6 2 no 0.014 0 0
1 51 LYS QG 56 no 100.0 100.0 0.131 0.131 0.000 5 0 no 0.000 0 0
1 52 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 LEU QB 23 no 100.0 100.0 0.124 0.124 0.000 14 9 no 0.022 0 0
1 53 LEU QD 7 no 100.0 100.0 3.391 3.392 0.001 20 14 no 0.066 0 0
1 54 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 54 LEU QD 12 no 100.0 99.8 0.137 0.137 0.000 17 8 no 0.065 0 0
1 55 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
stop_
save_
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