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 |
|
|
478456 |
2l2d   |
17132 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l2d
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 71
_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 0.255
_Stereo_assign_list.Total_e_high_states 186.152
_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 5 TRP QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 9 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 HIS QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 MET QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 LEU QD 8 no 100.0 99.9 7.300 7.310 0.010 31 12 no 0.162 0 0
1 16 ASP QB 28 no 100.0 99.9 2.857 2.860 0.004 12 1 no 0.120 0 0
1 17 MET QB 36 no 100.0 78.3 0.012 0.016 0.003 10 2 no 0.162 0 0
1 17 MET QG 64 no 100.0 0.0 0.000 0.004 0.004 4 2 no 0.158 0 0
1 18 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 VAL QG 2 no 100.0 100.0 27.317 27.323 0.007 56 19 no 0.142 0 0
1 21 LEU QB 12 no 100.0 100.0 0.428 0.428 0.000 22 9 no 0.022 0 0
1 21 LEU QD 5 no 100.0 100.0 19.544 19.546 0.001 47 18 no 0.123 0 0
1 22 SER QB 35 no 80.0 98.8 0.271 0.274 0.003 10 0 no 0.249 0 0
1 23 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 24 PHE QB 21 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 25 VAL QG 3 no 100.0 99.8 16.120 16.154 0.034 53 18 no 0.224 0 0
1 26 ARG QB 32 no 100.0 100.0 0.800 0.800 0.000 11 1 no 0.000 0 0
1 26 ARG QG 31 no 100.0 99.8 0.220 0.221 0.000 11 1 no 0.092 0 0
1 27 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 29 GLY QA 65 no 100.0 100.0 1.277 1.277 0.000 3 1 no 0.009 0 0
1 31 GLU QB 27 no 95.0 99.4 0.713 0.718 0.005 13 7 no 0.141 0 0
1 31 GLU QG 15 no 100.0 98.7 2.973 3.010 0.038 22 13 no 0.252 0 0
1 32 PRO QB 37 no 100.0 100.0 2.248 2.248 0.000 10 7 no 0.020 0 0
1 32 PRO QD 22 no 100.0 99.8 0.473 0.474 0.001 16 10 no 0.141 0 0
1 32 PRO QG 39 no 100.0 98.3 2.150 2.187 0.037 9 5 no 0.252 0 0
1 33 GLY QA 33 no 100.0 100.0 0.961 0.961 0.000 11 5 no 0.048 0 0
1 34 LEU QB 14 no 100.0 100.0 0.475 0.475 0.000 22 11 no 0.000 0 0
1 34 LEU QD 10 no 100.0 99.4 3.245 3.265 0.020 28 12 no 0.196 0 0
1 36 ARG QB 25 no 100.0 100.0 0.510 0.510 0.000 14 8 no 0.012 0 0
1 36 ARG QD 46 no 100.0 99.3 2.454 2.472 0.019 8 3 no 0.250 0 0
1 36 ARG QG 38 no 100.0 100.0 0.850 0.850 0.000 9 4 no 0.000 0 0
1 37 ASP QB 44 no 100.0 100.0 1.787 1.788 0.000 8 2 no 0.040 0 0
1 38 LEU QB 13 no 100.0 99.6 2.963 2.973 0.011 22 10 no 0.234 0 0
1 38 LEU QD 7 no 100.0 99.9 5.955 5.960 0.005 41 15 no 0.138 0 0
1 39 LEU QB 23 no 100.0 100.0 1.727 1.727 0.000 15 4 no 0.000 0 0
1 39 LEU QD 1 no 100.0 100.0 22.044 22.050 0.005 60 20 no 0.141 0 0
1 40 GLU QB 42 no 100.0 96.7 0.018 0.019 0.001 8 1 no 0.083 0 0
1 40 GLU QG 26 no 75.0 99.5 0.263 0.264 0.001 13 2 no 0.150 0 0
1 41 GLY QA 47 no 100.0 100.0 1.645 1.645 0.000 7 4 no 0.038 0 0
1 42 LYS QB 20 no 100.0 100.0 0.169 0.169 0.000 16 2 no 0.000 0 0
1 42 LYS QD 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LYS QE 30 no 100.0 0.0 0.000 0.009 0.009 12 8 no 0.234 0 0
1 42 LYS QG 17 no 100.0 100.0 2.025 2.025 0.000 19 8 no 0.011 0 0
1 43 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 TRP QB 29 no 100.0 98.4 0.320 0.326 0.005 12 7 no 0.141 0 0
1 45 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 46 LEU QB 18 no 100.0 100.0 2.479 2.479 0.001 19 12 no 0.072 0 0
1 46 LEU QD 4 no 100.0 99.9 18.124 18.139 0.015 51 21 no 0.221 0 0
1 50 LEU QB 19 no 100.0 99.8 0.757 0.758 0.002 17 5 no 0.101 0 0
1 50 LEU QD 6 no 100.0 100.0 17.012 17.012 0.000 45 17 no 0.014 0 0
1 52 ASP QB 16 no 100.0 99.7 1.183 1.186 0.003 20 9 no 0.139 0 0
1 53 TYR QB 9 no 100.0 100.0 1.093 1.093 0.000 28 9 no 0.100 0 0
1 54 GLU QB 50 no 100.0 97.5 0.023 0.024 0.001 6 0 no 0.058 0 0
1 54 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 55 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 55 GLN QE 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 55 GLN QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 56 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 56 LEU QD 11 no 100.0 100.0 9.413 9.414 0.001 23 7 no 0.117 0 0
1 57 ARG QB 34 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.001 0 0
1 57 ARG QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.073 0 0
1 58 GLN QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 GLN QE 67 no 0.0 0.0 0.000 0.006 0.006 2 0 no 0.238 0 0
1 58 GLN QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 VAL QG 24 no 100.0 99.9 3.698 3.701 0.003 14 0 no 0.212 0 0
1 64 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.049 0 0
1 64 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 65 PRO QD 54 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.049 0 0
1 68 PHE QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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