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 |
|
|
442561 |
2kd0   |
16101 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kd0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 101
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 2.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.988
_Stereo_assign_list.Total_e_high_states 109.441
_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 13 ILE QG 14 no 45.0 99.9 0.042 0.042 0.000 15 3 no 0.022 0 0
1 14 LYS QG 45 no 60.0 99.5 0.024 0.024 0.000 9 4 no 0.047 0 0
1 15 LEU QB 101 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 15 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.013 0 0
1 17 VAL QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LYS QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LYS QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 PHE QB 33 no 90.0 99.4 0.204 0.205 0.001 11 6 no 0.059 0 0
1 19 PHE QD 7 no 90.0 91.7 17.127 18.675 1.548 20 8 yes 2.877 10 15
1 19 PHE QE 22 no 90.0 93.3 3.227 3.459 0.232 14 6 yes 1.123 2 6
1 20 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 LYS QB 26 no 100.0 99.7 0.062 0.062 0.000 14 9 no 0.035 0 0
1 22 LYS QD 58 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 22 LYS QE 80 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.017 0 0
1 22 LYS QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ILE QG 54 no 10.0 35.4 0.102 0.288 0.186 6 1 no 0.000 0 0
1 25 PRO QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 PRO QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 PRO QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LEU QB 39 no 60.0 99.9 0.033 0.033 0.000 10 3 no 0.019 0 0
1 26 LEU QD 46 no 80.0 99.8 0.252 0.253 0.001 8 2 no 0.079 0 0
1 27 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.047 0 0
1 28 VAL QG 5 no 100.0 100.0 1.542 1.542 0.000 23 6 no 0.056 0 0
1 29 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 PRO QD 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 PRO QG 53 no 100.0 100.0 0.312 0.312 0.000 6 0 no 0.000 0 0
1 32 CYS QB 20 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.035 0 0
1 34 VAL QG 3 no 100.0 100.0 3.896 3.897 0.000 30 8 no 0.032 0 0
1 35 LYS QB 19 no 100.0 100.0 0.775 0.775 0.000 14 4 no 0.042 0 0
1 36 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 LEU QB 31 no 20.0 100.0 0.022 0.022 0.000 12 5 no 0.000 0 0
1 37 LEU QD 16 no 100.0 99.6 2.600 2.609 0.009 15 7 no 0.145 0 0
1 38 LYS QB 18 no 100.0 100.0 0.774 0.774 0.000 14 4 no 0.000 0 0
1 38 LYS QD 57 no 75.0 99.9 0.666 0.667 0.001 6 2 no 0.096 0 0
1 38 LYS QE 63 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.006 0 0
1 40 GLN QB 59 no 100.0 99.9 0.043 0.043 0.000 6 3 no 0.025 0 0
1 40 GLN QE 32 no 80.0 99.9 0.318 0.319 0.000 12 7 no 0.056 0 0
1 40 GLN QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LEU QB 23 no 55.0 100.0 0.061 0.061 0.000 14 7 no 0.000 0 0
1 41 LEU QD 12 no 100.0 100.0 3.732 3.732 0.000 17 8 no 0.037 0 0
1 42 GLN QB 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.041 0 0
1 42 GLN QE 47 no 90.0 99.9 0.744 0.745 0.001 8 3 no 0.094 0 0
1 42 GLN QG 28 no 85.0 98.7 0.068 0.069 0.001 13 2 no 0.096 0 0
1 43 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.041 0 0
1 44 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 ASN QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.022 0 0
1 48 LEU QB 42 no 100.0 100.0 0.016 0.016 0.000 10 5 no 0.000 0 0
1 48 LEU QD 34 no 100.0 100.0 4.807 4.807 0.000 11 7 no 0.000 0 0
1 49 PRO QD 25 no 100.0 100.0 0.182 0.182 0.000 14 8 no 0.000 0 0
1 49 PRO QG 65 no 100.0 100.0 1.329 1.329 0.000 5 1 no 0.000 0 0
1 50 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 ARG QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ARG QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 GLN QB 100 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 52 GLN QE 4 no 100.0 100.0 0.680 0.680 0.000 26 7 no 0.033 0 0
1 52 GLN QG 41 no 75.0 99.9 0.045 0.045 0.000 10 4 no 0.033 0 0
1 53 LYS QB 43 no 100.0 100.0 0.000 0.000 0.000 9 0 no 0.050 0 0
1 53 LYS QG 49 no 95.0 99.1 0.339 0.342 0.003 7 0 no 0.096 0 0
1 54 LEU QB 44 no 80.0 100.0 0.001 0.001 0.000 9 4 no 0.000 0 0
1 54 LEU QD 10 no 100.0 100.0 8.094 8.094 0.000 18 8 no 0.007 0 0
1 55 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 56 PHE QB 27 no 65.0 99.9 0.020 0.020 0.000 14 10 no 0.011 0 0
1 56 PHE QD 24 no 100.0 100.0 5.321 5.321 0.000 14 8 no 0.022 0 0
1 56 PHE QE 15 no 100.0 100.0 10.398 10.398 0.000 15 7 no 0.000 0 0
1 57 LYS QB 79 no 100.0 100.0 0.139 0.139 0.000 4 2 no 0.000 0 0
1 57 LYS QG 56 no 95.0 100.0 0.046 0.046 0.000 6 2 no 0.000 0 0
1 58 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 60 VAL QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.007 0 0
1 61 LEU QD 9 no 100.0 100.0 2.605 2.605 0.000 18 7 no 0.026 0 0
1 62 VAL QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 63 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.037 0 0
1 63 GLU QG 13 no 100.0 100.0 0.801 0.801 0.000 16 4 no 0.004 0 0
1 65 SER QB 21 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 67 LEU QB 8 no 100.0 99.9 0.243 0.243 0.000 19 6 no 0.072 0 0
1 67 LEU QD 6 no 100.0 100.0 4.559 4.559 0.000 23 8 no 0.045 0 0
1 68 LYS QB 48 no 80.0 99.3 0.033 0.033 0.000 7 0 no 0.038 0 0
1 68 LYS QD 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.005 0 0
1 69 GLN QE 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 GLN QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 71 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 72 VAL QG 1 no 100.0 100.0 6.767 6.767 0.000 39 20 no 0.015 0 0
1 73 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 74 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.016 0 0
1 77 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 77 LYS QD 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 LYS QE 81 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 78 LEU QB 29 no 70.0 99.9 0.029 0.029 0.000 13 5 no 0.022 0 0
1 78 LEU QD 11 no 100.0 100.0 6.260 6.260 0.000 17 8 no 0.022 0 0
1 79 MET QB 30 no 100.0 100.0 2.001 2.001 0.000 12 0 no 0.020 0 0
1 79 MET QG 50 no 95.0 100.0 0.448 0.448 0.000 6 0 no 0.000 0 0
1 80 LEU QB 17 no 95.0 100.0 2.194 2.194 0.000 15 8 no 0.033 0 0
1 80 LEU QD 2 no 100.0 100.0 13.473 13.474 0.000 37 15 no 0.041 0 0
1 81 MET QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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