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 |
|
|
571128 |
2mio   |
19684 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mio
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 61
_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 0.194
_Stereo_assign_list.Total_e_high_states 106.328
_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 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ILE QG 41 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.144 0 0
1 14 SER QB 40 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.427 0 0
1 15 ARG QB 61 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.049 0 0
1 16 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 18 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 VAL QG 7 no 100.0 99.8 7.163 7.181 0.017 19 4 no 0.222 0 0
1 21 TYR QB 59 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 22 PRO QB 39 no 100.0 97.5 0.160 0.164 0.004 4 0 no 0.262 0 0
1 22 PRO QD 13 no 100.0 100.0 0.485 0.485 0.000 12 6 no 0.000 0 0
1 24 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
1 26 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.092 0 0
1 27 HIS QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 SER QB 58 no 100.0 0.0 0.000 0.002 0.002 2 2 no 0.139 0 0
1 30 GLU QB 14 no 90.0 88.6 0.166 0.187 0.021 11 0 no 0.301 0 0
1 31 LEU QB 17 no 100.0 99.8 0.290 0.290 0.001 11 4 no 0.090 0 0
1 31 LEU QD 1 no 100.0 100.0 13.722 13.724 0.002 31 8 no 0.103 0 0
1 32 SER QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 PHE QB 24 no 100.0 100.0 0.048 0.048 0.000 8 2 no 0.000 0 0
1 34 GLU QB 54 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.085 0 0
1 34 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 35 ILE QG 12 no 100.0 99.2 0.779 0.785 0.006 12 4 no 0.152 0 0
1 36 GLY QA 20 no 100.0 99.6 0.333 0.334 0.001 9 0 no 0.063 0 0
1 38 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 PHE QB 16 no 100.0 100.0 0.530 0.530 0.000 11 2 no 0.000 0 0
1 40 GLU QB 27 no 100.0 99.7 0.456 0.457 0.001 6 0 no 0.130 0 0
1 40 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 VAL QG 3 no 100.0 100.0 13.298 13.302 0.004 23 6 no 0.155 0 0
1 43 GLN QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 43 GLN QE 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 SER QB 11 no 100.0 0.0 0.000 0.002 0.002 12 2 no 0.145 0 0
1 46 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLU QB 21 no 100.0 99.9 0.745 0.745 0.001 8 0 no 0.052 0 0
1 48 PRO QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 PRO QD 47 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.188 0 0
1 51 LEU QD 5 no 100.0 99.9 18.065 18.082 0.016 20 2 no 0.210 0 0
1 52 GLU QB 34 no 95.0 99.2 0.016 0.016 0.000 4 0 no 0.052 0 0
1 53 GLY QA 25 no 35.0 100.0 0.004 0.004 0.000 7 2 no 0.000 0 0
1 55 LEU QB 19 no 100.0 100.0 0.012 0.012 0.000 10 4 no 0.000 0 0
1 55 LEU QD 8 no 100.0 99.9 6.378 6.382 0.004 19 8 no 0.146 0 0
1 56 ASN QD 43 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.164 0 0
1 57 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LYS QB 30 no 100.0 93.1 0.514 0.552 0.038 6 2 no 0.330 0 0
1 58 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 ARG QB 32 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.073 0 0
1 59 ARG QD 44 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.073 0 0
1 60 GLY QA 23 no 100.0 99.9 0.953 0.953 0.001 8 2 no 0.065 0 0
1 61 LEU QB 10 no 100.0 100.0 0.182 0.182 0.000 13 3 no 0.000 0 0
1 61 LEU QD 4 no 100.0 99.9 15.790 15.808 0.019 21 7 no 0.256 0 0
1 62 ILE QG 22 no 90.0 100.0 0.067 0.067 0.000 8 2 no 0.000 0 0
1 63 PRO QB 15 no 100.0 99.6 2.574 2.585 0.011 11 2 no 0.185 0 0
1 63 PRO QD 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 GLN QG 29 no 100.0 0.0 0.000 0.008 0.008 6 2 no 0.243 0 0
1 65 ASN QD 45 no 70.0 100.0 0.377 0.377 0.000 3 0 no 0.000 0 0
1 66 TYR QB 18 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 67 VAL QG 2 no 100.0 100.0 14.400 14.405 0.004 26 3 no 0.145 0 0
1 68 LYS QB 31 no 30.0 92.7 0.046 0.049 0.004 6 4 no 0.207 0 0
1 69 LEU QB 28 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.044 0 0
1 69 LEU QD 9 no 100.0 99.9 4.290 4.295 0.005 13 3 no 0.145 0 0
1 70 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 70 LEU QD 6 no 100.0 100.0 4.292 4.292 0.000 20 4 no 0.051 0 0
stop_
save_
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