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 |
|
|
572242 |
2mi6   |
19667 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mi6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 72
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 11.1
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 8.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 6.059
_Stereo_assign_list.Total_e_high_states 90.946
_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 3 PRO QB 67 no 90.0 100.0 1.188 1.188 0.000 3 0 no 0.000 0 0
1 3 PRO QD 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 5 VAL QG 66 no 80.0 79.1 0.033 0.041 0.009 3 0 no 0.643 0 1
1 6 GLU QB 70 no 70.0 63.0 0.000 0.001 0.000 2 0 no 0.035 0 0
1 8 ASP QB 33 no 100.0 99.9 0.600 0.600 0.000 7 0 no 0.029 0 0
1 9 TYR QB 12 no 100.0 100.0 1.223 1.223 0.000 11 3 no 0.000 0 0
1 10 GLU QB 59 no 100.0 99.9 1.072 1.073 0.001 4 0 no 0.031 0 0
1 11 VAL QG 4 no 100.0 100.0 4.490 4.490 0.000 15 2 no 0.000 0 0
1 12 GLY QA 26 no 100.0 100.0 0.080 0.080 0.000 9 2 no 0.000 0 0
1 13 GLU QB 58 no 30.0 66.7 0.320 0.480 0.160 4 0 yes 1.299 2 6
1 13 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 SER QB 41 no 90.0 69.4 0.026 0.038 0.012 6 0 no 0.259 0 0
1 15 VAL QG 25 no 100.0 99.6 13.242 13.297 0.055 9 2 no 0.739 0 1
1 17 VAL QG 5 no 100.0 100.0 5.180 5.180 0.000 14 2 no 0.006 0 0
1 18 MET QB 18 no 100.0 100.0 0.955 0.955 0.000 10 2 no 0.000 0 0
1 18 MET QG 11 no 60.0 73.4 1.039 1.417 0.377 11 2 yes 1.076 1 4
1 19 ASP QB 36 no 90.0 93.7 0.139 0.148 0.009 7 2 no 0.305 0 0
1 20 GLY QA 39 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.024 0 0
1 21 PRO QB 55 no 100.0 100.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 21 PRO QD 15 yes 100.0 100.0 0.912 0.912 0.000 11 6 no 0.024 0 0
1 22 PHE QB 32 yes 100.0 100.0 0.104 0.104 0.000 8 4 no 0.000 0 0
1 25 LEU QB 9 yes 100.0 100.0 1.642 1.642 0.000 12 7 no 0.006 0 0
1 25 LEU QD 21 no 100.0 99.1 11.777 11.880 0.103 10 5 no 0.000 0 0
1 26 PRO QB 38 no 100.0 100.0 0.005 0.005 0.000 7 3 no 0.134 0 0
1 26 PRO QD 7 no 100.0 14.7 0.115 0.783 0.668 13 8 no 0.053 0 0
1 29 ILE QG 53 no 100.0 100.0 0.014 0.014 0.000 5 1 no 0.000 0 0
1 30 SER QB 29 no 40.0 45.4 0.269 0.594 0.325 8 1 no 0.958 0 4
1 31 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.002 0 0
1 32 VAL QG 2 yes 100.0 100.0 4.620 4.622 0.002 18 2 no 0.133 0 0
1 33 ASN QB 6 no 100.0 78.8 1.295 1.643 0.348 14 7 no 0.029 0 0
1 33 ASN QD 48 no 30.0 39.7 0.227 0.573 0.345 6 5 no 0.029 0 0
1 35 GLU QB 50 no 100.0 100.0 0.001 0.001 0.000 5 0 no 0.000 0 0
1 35 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLN QB 61 yes 100.0 99.9 0.864 0.864 0.001 4 2 no 0.031 0 0
1 37 GLN QB 47 no 100.0 99.9 0.766 0.766 0.001 6 4 no 0.031 0 0
1 37 GLN QE 72 no 100.0 94.9 0.363 0.382 0.019 1 1 no 0.440 0 0
1 37 GLN QG 44 no 70.0 73.4 0.055 0.076 0.020 6 3 no 0.440 0 0
1 38 LYS QB 14 yes 100.0 99.9 1.119 1.119 0.001 11 6 no 0.028 0 0
1 38 LYS QG 13 no 100.0 99.7 0.100 0.101 0.000 11 4 no 0.028 0 0
1 39 LEU QB 37 no 10.0 66.4 0.035 0.052 0.017 7 3 no 0.711 0 1
1 39 LEU QD 1 no 90.0 89.6 7.649 8.532 0.884 20 9 no 0.951 0 2
1 40 LYS QD 54 no 10.0 87.0 0.015 0.017 0.002 5 3 no 0.100 0 0
1 40 LYS QG 35 no 100.0 100.0 0.001 0.001 0.000 7 2 no 0.036 0 0
1 41 VAL QG 28 no 80.0 65.1 1.937 2.977 1.040 8 0 yes 1.871 5 7
1 42 LEU QB 22 no 80.0 1.4 0.002 0.121 0.119 9 0 no 0.748 0 2
1 43 VAL QG 3 yes 100.0 97.6 0.424 0.434 0.010 16 4 no 0.006 0 0
1 44 SER QB 24 no 100.0 99.7 0.197 0.197 0.001 9 1 no 0.031 0 0
1 45 ILE QG 23 no 40.0 9.4 0.081 0.867 0.785 9 1 yes 1.686 4 4
1 46 PHE QB 49 no 100.0 0.0 0.000 0.001 0.001 5 0 no 0.029 0 0
1 47 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 48 ARG QB 64 no 90.0 97.3 0.539 0.554 0.015 3 0 no 0.386 0 0
1 48 ARG QG 68 no 50.0 100.0 0.012 0.012 0.000 2 0 no 0.000 0 0
1 49 GLU QB 71 no 100.0 100.0 0.653 0.653 0.000 1 0 no 0.011 0 0
1 49 GLU QG 63 no 10.0 100.0 0.088 0.088 0.000 3 0 no 0.000 0 0
1 51 PRO QB 20 no 100.0 100.0 0.021 0.021 0.000 10 4 no 0.000 0 0
1 51 PRO QD 46 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 51 PRO QG 40 no 100.0 100.0 0.000 0.000 0.000 7 4 no 0.021 0 0
1 52 VAL QG 16 no 60.0 85.0 1.702 2.002 0.300 10 1 yes 1.678 6 14
1 53 GLU QB 43 no 20.0 97.5 0.096 0.098 0.002 6 2 no 0.705 0 2
1 53 GLU QG 34 no 100.0 100.0 0.002 0.002 0.000 7 2 no 0.000 0 0
1 54 LEU QB 52 no 80.0 83.5 0.005 0.005 0.001 5 1 no 0.031 0 0
1 54 LEU QD 19 yes 100.0 100.0 2.117 2.117 0.000 10 3 no 0.005 0 0
1 56 PHE QB 10 no 100.0 100.0 0.336 0.336 0.000 11 2 no 0.000 0 0
1 57 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 GLN QB 42 no 100.0 100.0 0.001 0.001 0.000 6 1 no 0.034 0 0
1 58 GLN QE 62 no 90.0 100.0 0.293 0.293 0.000 4 3 no 0.025 0 0
1 58 GLN QG 17 no 90.0 100.0 0.178 0.178 0.000 10 2 no 0.025 0 0
1 59 VAL QG 8 no 100.0 97.3 14.631 15.036 0.406 12 5 yes 0.932 0 7
1 61 LYS QB 30 no 100.0 100.0 0.001 0.001 0.000 8 3 no 0.002 0 0
1 61 LYS QD 45 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 61 LYS QE 31 no 80.0 62.6 0.034 0.055 0.020 8 4 no 0.739 0 1
1 62 ILE QG 27 no 100.0 100.0 0.001 0.001 0.000 8 0 no 0.000 0 0
stop_
save_
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