NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
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282990 |
2krd   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2krd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 89
_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 0.468
_Stereo_assign_list.Total_e_high_states 26.575
_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 TYR QB 7 no 100.0 0.0 0.000 0.001 0.001 14 1 no 0.107 0 0
1 9 VAL QG 12 no 20.0 100.0 0.003 0.003 0.000 10 0 no 0.000 0 0
1 11 GLN QB 47 no 100.0 99.1 0.311 0.314 0.003 5 2 no 0.148 0 0
1 11 GLN QG 73 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 12 LEU QB 46 no 100.0 100.0 0.005 0.005 0.000 5 2 no 0.212 0 0
1 12 LEU QD 13 no 30.0 80.1 0.031 0.039 0.008 10 2 no 0.198 0 0
1 15 GLU QB 35 no 100.0 100.0 1.780 1.780 0.001 6 0 no 0.087 0 0
1 16 GLN QE 75 no 70.0 98.4 0.548 0.557 0.009 3 2 no 0.295 0 0
1 16 GLN QG 22 no 100.0 0.0 0.000 0.002 0.002 9 2 no 0.175 0 0
1 17 LYS QE 89 no 15.0 87.5 0.017 0.019 0.002 1 1 no 0.212 0 0
1 17 LYS QG 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 18 ASN QB 4 no 100.0 99.7 1.783 1.788 0.005 15 4 no 0.217 0 0
1 18 ASN QD 77 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 19 GLU QB 88 no 100.0 100.0 0.005 0.005 0.000 1 1 no 0.217 0 0
1 19 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 20 PHE QB 63 no 95.0 100.0 1.277 1.278 0.000 4 1 no 0.043 0 0
1 21 LYS QB 59 no 15.0 100.0 0.006 0.006 0.000 4 0 no 0.000 0 0
1 21 LYS QE 50 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 21 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 24 PHE QB 32 no 60.0 99.4 0.249 0.251 0.001 7 1 no 0.123 0 0
1 25 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 PHE QB 62 no 55.0 88.2 0.089 0.101 0.012 4 1 no 0.291 0 0
1 28 VAL QG 6 no 100.0 100.0 3.790 3.791 0.001 14 0 no 0.130 0 0
1 29 LEU QB 44 no 40.0 92.0 0.092 0.100 0.008 5 0 no 0.301 0 0
1 29 LEU QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 34 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 CYS QB 20 no 95.0 10.6 0.000 0.005 0.004 9 0 no 0.223 0 0
1 37 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.030 0 0
1 39 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 40 GLU QG 85 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 41 LEU QB 14 no 70.0 94.8 0.376 0.396 0.020 10 3 no 0.241 0 0
1 41 LEU QD 31 no 50.0 91.2 0.248 0.272 0.024 7 1 no 0.264 0 0
1 42 GLY QA 15 no 100.0 100.0 0.009 0.009 0.000 10 5 no 0.325 0 0
1 43 LYS QB 37 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 43 LYS QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 LYS QG 30 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 44 VAL QG 11 no 95.0 99.1 1.710 1.726 0.016 12 3 no 0.291 0 0
1 45 MET QB 25 no 95.0 99.5 0.885 0.889 0.005 9 6 no 0.192 0 0
1 45 MET QG 26 no 100.0 0.0 0.000 0.001 0.001 8 3 no 0.122 0 0
1 46 ARG QD 49 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 46 ARG QG 48 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 47 MET QB 42 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 47 MET QG 56 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.074 0 0
1 48 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 49 GLY QA 69 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 50 GLN QB 66 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 51 ASN QB 38 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 51 ASN QD 76 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 52 PRO QD 5 no 5.0 100.0 0.000 0.000 0.000 15 6 no 0.000 0 0
1 54 PRO QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 PRO QD 74 no 60.0 100.0 0.974 0.974 0.000 3 1 no 0.000 0 0
1 55 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 56 GLU QB 19 no 100.0 0.0 0.000 0.005 0.005 9 0 no 0.210 0 0
1 57 LEU QB 23 no 100.0 100.0 0.001 0.001 0.000 9 3 no 0.086 0 0
1 57 LEU QD 1 no 100.0 97.2 0.590 0.607 0.017 22 9 no 0.202 0 0
1 58 GLN QE 24 no 25.0 93.4 0.057 0.061 0.004 9 4 no 0.242 0 0
1 58 GLN QG 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 59 GLU QG 68 no 45.0 90.6 0.074 0.081 0.008 3 0 no 0.391 0 0
1 60 MET QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 MET QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 63 GLU QB 61 no 40.0 100.0 0.147 0.147 0.000 4 1 no 0.021 0 0
1 63 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 VAL QG 8 no 100.0 1.1 0.000 0.002 0.002 13 1 no 0.196 0 0
1 65 ASP QB 18 no 15.0 54.1 0.002 0.004 0.002 9 0 no 0.112 0 0
1 66 GLU QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 67 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 68 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 GLY QA 67 no 100.0 0.0 0.000 0.002 0.002 3 0 no 0.098 0 0
1 72 VAL QG 2 no 100.0 96.3 5.786 6.006 0.220 20 3 no 0.602 0 2
1 73 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 PHE QB 17 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 75 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 76 GLU QB 40 no 100.0 0.0 0.000 0.009 0.009 6 4 no 0.271 0 0
1 76 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 77 PHE QB 29 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 78 LEU QB 21 no 100.0 100.0 0.046 0.046 0.000 9 2 no 0.474 0 0
1 78 LEU QD 10 no 100.0 99.8 1.019 1.021 0.002 12 3 no 0.189 0 0
1 79 VAL QG 9 no 80.0 95.4 1.157 1.213 0.056 13 3 no 0.474 0 0
1 80 MET QB 60 no 85.0 100.0 0.595 0.595 0.000 4 1 no 0.015 0 0
1 81 MET QB 36 no 15.0 100.0 0.037 0.037 0.000 6 1 no 0.000 0 0
1 82 VAL QG 3 no 80.0 99.6 1.655 1.661 0.006 18 1 no 0.228 0 0
1 83 ARG QB 87 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 83 ARG QD 39 no 100.0 0.0 0.000 0.010 0.010 6 4 no 0.360 0 0
1 83 ARG QG 16 no 65.0 99.7 0.750 0.752 0.002 10 6 no 0.093 0 0
1 84 CYS QB 52 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 85 MET QB 83 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 86 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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