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 |
|
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447828 |
2ksm   |
16846 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ksm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 93
_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 0.173
_Stereo_assign_list.Total_e_high_states 63.919
_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 7 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 LEU QD 72 no 5.0 99.8 0.000 0.000 0.000 4 0 no 0.004 0 0
1 10 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 LEU QD 36 no 100.0 99.7 1.861 1.868 0.006 8 1 no 0.326 0 0
1 12 ILE QG 59 no 55.0 100.0 0.032 0.032 0.000 5 0 no 0.000 0 0
1 14 ARG QB 23 no 25.0 100.0 0.186 0.186 0.000 10 2 no 0.008 0 0
1 14 ARG QG 91 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 19 VAL QG 73 no 65.0 100.0 0.237 0.237 0.000 4 1 no 0.000 0 0
1 21 LEU QB 11 no 40.0 90.6 0.063 0.069 0.007 14 2 no 0.156 0 0
1 21 LEU QD 54 no 15.0 100.0 0.001 0.001 0.000 6 4 no 0.000 0 0
1 22 ILE QG 71 no 15.0 100.0 0.012 0.012 0.000 4 0 no 0.000 0 0
1 23 GLY QA 50 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 25 PHE QB 7 no 100.0 100.0 0.446 0.446 0.000 15 1 no 0.024 0 0
1 28 GLU QB 33 no 45.0 95.0 0.259 0.273 0.014 9 4 no 0.167 0 0
1 28 GLU QG 52 no 0.0 0.0 0.000 0.003 0.003 6 3 no 0.132 0 0
1 31 LYS QB 18 no 100.0 100.0 0.000 0.000 0.000 11 5 no 0.026 0 0
1 31 LYS QE 83 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.026 0 0
1 31 LYS QG 30 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 34 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 34 LEU QD 3 no 100.0 99.8 8.019 8.039 0.020 17 6 no 0.178 0 0
1 35 MET QB 21 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.017 0 0
1 35 MET QG 58 no 100.0 99.7 1.366 1.370 0.005 5 0 no 0.124 0 0
1 38 LEU QB 17 no 95.0 99.7 0.204 0.205 0.001 11 2 no 0.057 0 0
1 38 LEU QD 44 no 30.0 99.7 0.163 0.163 0.001 7 2 no 0.073 0 0
1 39 ASN QB 81 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 40 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 41 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 PRO QD 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 VAL QG 6 no 100.0 100.0 5.460 5.461 0.001 15 0 no 0.050 0 0
1 47 ASN QD 79 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 48 VAL QG 29 no 90.0 100.0 0.680 0.680 0.000 9 2 no 0.000 0 0
1 49 ILE QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 51 GLN QB 35 no 100.0 99.7 1.763 1.768 0.005 8 0 no 0.113 0 0
1 51 GLN QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0
1 52 ILE QG 27 no 80.0 100.0 0.992 0.992 0.000 9 0 no 0.026 0 0
1 53 HIS QB 34 no 80.0 100.0 0.037 0.037 0.000 8 0 no 0.000 0 0
1 54 VAL QG 4 no 100.0 99.2 1.919 1.936 0.016 16 2 no 0.167 0 0
1 55 ASP QB 37 no 100.0 99.9 1.752 1.754 0.001 8 2 no 0.121 0 0
1 56 PRO QB 66 no 80.0 100.0 0.319 0.319 0.000 4 0 no 0.019 0 0
1 56 PRO QG 78 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 58 VAL QG 9 no 100.0 99.9 8.489 8.495 0.005 15 2 no 0.118 0 0
1 60 SER QB 65 no 90.0 34.9 0.000 0.000 0.000 4 0 no 0.046 0 0
1 61 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 61 LEU QD 1 no 100.0 99.8 4.769 4.780 0.011 26 8 no 0.234 0 0
1 62 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 PHE QB 8 no 100.0 0.0 0.000 0.000 0.000 15 2 no 0.018 0 0
1 65 SER QB 41 no 25.0 78.9 0.015 0.020 0.004 7 0 no 0.211 0 0
1 67 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 67 GLU QG 63 no 65.0 99.5 0.266 0.267 0.001 4 0 no 0.157 0 0
1 69 VAL QG 2 no 5.0 98.7 0.073 0.074 0.001 18 1 no 0.069 0 0
1 70 PHE QB 57 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 73 SER QB 28 no 5.0 49.4 0.000 0.000 0.000 9 2 no 0.029 0 0
1 74 VAL QG 26 no 20.0 99.8 0.425 0.426 0.001 9 0 no 0.108 0 0
1 78 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 PHE QB 20 no 55.0 99.9 0.410 0.410 0.001 10 0 no 0.095 0 0
1 80 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 81 LEU QD 40 no 5.0 48.3 0.003 0.005 0.003 7 0 no 0.106 0 0
1 82 LYS QG 88 no 80.0 99.6 0.560 0.562 0.002 2 0 no 0.082 0 0
1 83 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 13 3 no 0.000 0 0
1 85 ARG QB 61 no 15.0 91.3 0.081 0.088 0.008 4 0 no 0.211 0 0
1 85 ARG QG 87 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.115 0 0
1 88 VAL QG 5 no 100.0 99.6 2.004 2.013 0.009 16 3 no 0.180 0 0
1 90 LEU QB 22 no 100.0 98.6 0.979 0.993 0.014 10 1 no 0.177 0 0
1 90 LEU QD 49 no 45.0 95.6 0.017 0.017 0.001 6 1 no 0.084 0 0
1 92 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 96 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 98 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 98 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 99 HIS QB 15 no 70.0 98.2 0.059 0.060 0.001 11 1 no 0.082 0 0
1 100 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 103 VAL QG 10 no 100.0 100.0 4.971 4.972 0.001 15 4 no 0.069 0 0
1 104 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.033 0 0
1 111 TRP QB 16 no 100.0 99.9 1.161 1.162 0.001 11 2 no 0.083 0 0
1 112 PRO QB 53 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 112 PRO QD 14 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 114 MET QB 75 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 114 MET QG 43 no 100.0 99.8 0.935 0.938 0.002 7 2 no 0.143 0 0
1 115 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 116 ILE QG 25 no 100.0 94.3 0.105 0.112 0.006 9 0 no 0.127 0 0
1 117 VAL QG 39 no 95.0 99.9 6.850 6.858 0.007 7 0 no 0.150 0 0
1 118 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.063 0 0
1 118 ASN QD 51 no 80.0 100.0 0.493 0.493 0.000 6 2 no 0.039 0 0
1 119 ASN QB 13 no 75.0 98.8 0.265 0.268 0.003 13 4 no 0.121 0 0
1 119 ASN QD 38 no 80.0 100.0 0.198 0.198 0.000 8 4 no 0.019 0 0
1 120 ILE QG 19 no 20.0 57.2 0.008 0.015 0.006 10 0 no 0.177 0 0
1 122 VAL QG 74 no 100.0 100.0 4.791 4.792 0.002 3 0 no 0.181 0 0
1 124 GLY QA 86 no 75.0 97.2 0.047 0.049 0.001 2 0 no 0.165 0 0
1 125 GLN QE 85 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 129 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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