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 |
|
|
438261 |
2k4i   |
16889 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k4i
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 65
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.5
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 3.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 19.460
_Stereo_assign_list.Total_e_high_states 337.378
_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 6 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
1 7 LEU QD 43 no 100.0 98.2 2.190 2.229 0.039 2 0 no 0.637 0 2
1 8 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 9 GLY QA 27 no 100.0 99.9 2.114 2.116 0.002 4 0 no 0.168 0 0
1 11 LYS QB 64 no 85.0 94.0 0.050 0.053 0.003 1 0 no 0.252 0 0
1 11 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 15 LEU QB 20 no 95.0 99.6 0.249 0.250 0.001 6 1 no 0.079 0 0
1 15 LEU QD 24 no 100.0 99.9 1.069 1.070 0.001 5 4 no 0.060 0 0
1 18 ILE QG 65 no 65.0 100.0 0.099 0.099 0.000 1 1 no 0.000 0 0
1 20 LEU QD 1 no 100.0 100.0 7.773 7.774 0.000 17 0 no 0.040 0 0
1 22 PRO QB 62 no 100.0 99.3 0.615 0.619 0.004 1 0 no 0.265 0 0
1 22 PRO QD 42 no 95.0 97.8 0.806 0.824 0.018 2 0 no 0.588 0 1
1 24 GLY QA 37 no 95.0 99.0 0.540 0.545 0.005 3 0 no 0.218 0 0
1 28 TYR QB 31 no 65.0 99.3 0.133 0.134 0.001 4 3 no 0.060 0 0
1 28 TYR QD 14 no 85.0 82.7 41.578 50.285 8.707 8 0 yes 4.044 22 23
1 28 TYR QE 3 no 85.0 83.3 52.998 63.653 10.655 13 2 yes 3.628 27 27
1 30 LEU QD 61 no 100.0 100.0 0.710 0.710 0.000 1 0 no 0.034 0 0
1 33 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 34 VAL QG 18 no 100.0 100.0 1.166 1.166 0.000 6 0 no 0.000 0 0
1 40 LEU QD 13 no 100.0 100.0 8.655 8.655 0.000 9 6 no 0.057 0 0
1 43 PHE QB 39 no 100.0 100.0 0.753 0.753 0.000 3 1 no 0.018 0 0
1 43 PHE QD 59 yes 100.0 100.0 9.287 9.287 0.000 1 0 no 0.025 0 0
1 45 LEU QB 29 no 100.0 100.0 1.384 1.384 0.000 4 1 no 0.014 0 0
1 45 LEU QD 10 no 100.0 99.7 3.694 3.703 0.009 11 2 no 0.257 0 0
1 47 GLU QB 46 no 100.0 99.9 1.877 1.880 0.002 2 1 no 0.140 0 0
1 49 LEU QB 58 no 100.0 100.0 0.867 0.867 0.000 1 0 no 0.017 0 0
1 49 LEU QD 17 no 100.0 100.0 5.702 5.704 0.003 7 3 no 0.168 0 0
1 50 LEU QD 15 no 100.0 100.0 13.924 13.926 0.002 8 1 no 0.081 0 0
1 55 GLY QA 23 no 100.0 100.0 2.534 2.534 0.000 5 2 no 0.031 0 0
1 56 CYS QB 36 no 50.0 100.0 0.029 0.029 0.000 3 0 no 0.009 0 0
1 59 ILE QG 57 no 100.0 100.0 0.796 0.796 0.000 1 0 no 0.000 0 0
1 60 LEU QB 35 no 100.0 100.0 1.050 1.050 0.000 3 0 no 0.032 0 0
1 60 LEU QD 5 no 100.0 100.0 12.977 12.977 0.000 13 6 no 0.024 0 0
1 63 LEU QB 56 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.042 0 0
1 63 LEU QD 9 no 100.0 100.0 6.321 6.321 0.000 12 6 no 0.025 0 0
1 64 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 65 PRO QB 54 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 65 PRO QD 26 no 100.0 100.0 0.605 0.605 0.000 4 0 no 0.016 0 0
1 65 PRO QG 53 no 100.0 100.0 1.064 1.064 0.000 1 0 no 0.000 0 0
1 66 MET QB 52 no 80.0 100.0 0.071 0.071 0.000 1 0 no 0.000 0 0
1 67 VAL QG 7 no 100.0 100.0 15.417 15.418 0.001 12 3 no 0.065 0 0
1 68 PRO QB 41 no 60.0 100.0 0.853 0.853 0.000 2 0 no 0.050 0 0
1 68 PRO QD 51 no 100.0 100.0 0.451 0.451 0.000 1 0 no 0.000 0 0
1 68 PRO QG 40 no 100.0 100.0 1.954 1.955 0.001 2 0 no 0.081 0 0
1 70 GLY QA 30 no 100.0 100.0 0.410 0.410 0.000 4 2 no 0.002 0 0
1 71 SER QB 34 no 100.0 100.0 1.950 1.950 0.000 3 0 no 0.002 0 0
1 73 ASN QB 50 no 40.0 100.0 0.123 0.123 0.000 1 0 no 0.010 0 0
1 74 LEU QD 11 no 100.0 100.0 8.503 8.503 0.000 11 4 no 0.030 0 0
1 77 LEU QD 8 no 100.0 100.0 4.700 4.700 0.000 12 5 no 0.002 0 0
1 78 PHE QB 47 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.065 0 0
1 78 PHE QD 21 no 100.0 100.0 28.757 28.757 0.000 6 2 no 0.010 0 0
1 78 PHE QE 19 no 100.0 100.0 25.148 25.148 0.000 6 1 no 0.015 0 0
1 81 VAL QG 16 no 100.0 100.0 2.861 2.861 0.000 7 3 no 0.025 0 0
1 83 VAL QG 4 no 100.0 100.0 11.868 11.870 0.002 13 3 no 0.042 0 0
1 85 TRP QB 22 no 100.0 100.0 1.356 1.356 0.000 5 2 no 0.049 0 0
1 86 CYS QB 28 no 90.0 100.0 0.230 0.230 0.000 4 1 no 0.000 0 0
1 87 ILE QG 49 no 100.0 100.0 0.762 0.762 0.000 1 0 no 0.000 0 0
1 88 HIS QB 25 no 100.0 100.0 0.538 0.538 0.000 4 0 no 0.049 0 0
1 93 VAL QG 2 no 100.0 100.0 8.972 8.972 0.000 14 3 no 0.011 0 0
1 95 ASP QB 12 no 100.0 100.0 1.908 1.908 0.000 9 0 no 0.031 0 0
1 102 ILE QG 33 no 100.0 100.0 0.653 0.653 0.000 3 0 no 0.000 0 0
1 103 VAL QG 6 no 100.0 100.0 11.292 11.292 0.000 12 2 no 0.033 0 0
1 106 HIS QB 32 no 100.0 100.0 0.865 0.865 0.000 3 0 no 0.000 0 0
1 107 LEU QD 45 no 100.0 100.0 2.093 2.093 0.000 2 1 no 0.000 0 0
1 108 VAL QG 48 no 100.0 100.0 2.576 2.576 0.000 1 0 no 0.001 0 0
stop_
save_
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