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 |
|
|
473541 |
2k2a   |
15698 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k2a
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 77
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 10.4
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 9.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 4.926
_Stereo_assign_list.Total_e_high_states 35.927
_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 LEU QB 22 no 100.0 100.0 3.166 3.167 0.001 18 6 no 0.060 0 0
1 5 LEU QD 14 no 100.0 99.9 1.258 1.260 0.002 22 12 no 0.014 0 0
1 6 ARG QB 32 no 50.0 52.9 0.009 0.016 0.008 14 6 no 0.204 0 0
1 6 ARG QD 77 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 6 ARG QG 29 no 100.0 97.3 0.009 0.009 0.000 15 7 no 0.307 0 0
1 7 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 9 PHE QB 35 no 10.0 100.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 10 ARG QD 75 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 10 ARG QG 40 no 50.0 82.3 0.125 0.152 0.027 11 2 no 0.502 0 1
1 11 LEU QB 28 no 80.0 91.1 0.095 0.104 0.009 15 6 no 0.294 0 0
1 11 LEU QD 39 no 100.0 100.0 0.021 0.021 0.000 12 5 no 0.461 0 0
1 12 TYR QB 21 no 80.0 87.4 0.023 0.026 0.003 19 9 no 0.172 0 0
1 13 ASP QB 45 yes 90.0 89.0 0.164 0.184 0.020 10 3 no 0.231 0 0
1 14 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 14 LYS QD 73 no 10.0 100.0 0.008 0.008 0.000 1 1 no 0.000 0 0
1 15 GLU QB 52 no 90.0 78.7 0.261 0.332 0.071 7 0 no 0.842 0 1
1 16 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 17 ASN QB 33 no 30.0 52.1 0.019 0.037 0.018 13 5 no 0.380 0 0
1 17 ASN QD 58 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 18 GLY QA 56 yes 100.0 99.0 0.190 0.192 0.002 5 0 no 0.140 0 0
1 19 TYR QB 18 no 40.0 57.3 0.027 0.047 0.020 19 5 no 0.317 0 0
1 20 ILE QG 12 no 90.0 96.5 0.053 0.055 0.002 22 6 no 0.704 0 1
1 21 SER QB 36 yes 80.0 95.0 0.162 0.171 0.009 12 1 no 0.234 0 0
1 23 ASP QB 50 yes 100.0 48.1 0.132 0.274 0.142 8 2 no 0.116 0 0
1 24 VAL QG 3 no 90.0 92.2 7.800 8.456 0.656 32 12 yes 1.468 2 3
1 25 MET QB 2 yes 90.0 86.7 0.641 0.740 0.098 33 15 no 0.482 0 0
1 25 MET QG 4 no 60.0 70.3 0.708 1.007 0.299 29 17 yes 1.531 5 6
1 26 ARG QB 72 no 10.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 27 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 28 ILE QG 26 no 90.0 100.0 0.039 0.039 0.000 16 3 no 0.000 0 0
1 29 LEU QB 20 no 70.0 30.8 0.165 0.536 0.371 19 7 no 0.772 0 3
1 29 LEU QD 27 no 70.0 45.6 0.221 0.484 0.263 16 10 no 0.825 0 3
1 31 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 32 LEU QB 9 no 50.0 20.7 0.001 0.006 0.004 25 12 no 0.111 0 0
1 32 LEU QD 30 no 70.0 3.3 0.008 0.228 0.221 15 9 no 0.437 0 0
1 33 ASP QB 23 no 60.0 8.7 0.010 0.118 0.108 18 10 no 0.215 0 0
1 34 GLU QB 54 no 20.0 20.4 0.006 0.030 0.024 7 2 no 0.427 0 0
1 34 GLU QG 49 yes 100.0 99.7 0.115 0.115 0.000 9 2 no 0.036 0 0
1 36 LEU QB 15 no 40.0 99.6 0.225 0.226 0.001 22 14 no 0.084 0 0
1 36 LEU QD 5 no 40.0 40.0 0.420 1.049 0.629 28 17 yes 1.598 3 10
1 37 SER QB 44 no 90.0 48.5 0.003 0.006 0.003 10 1 no 0.269 0 0
1 38 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLU QB 53 no 40.0 45.4 0.086 0.189 0.103 7 2 no 0.627 0 4
1 39 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 40 ASP QB 7 no 100.0 90.0 1.726 1.917 0.191 27 15 no 0.399 0 0
1 41 LEU QB 10 no 90.0 85.9 0.657 0.765 0.108 25 13 no 0.820 0 1
1 41 LEU QD 6 no 60.0 50.7 0.737 1.455 0.718 27 11 yes 1.144 2 8
1 42 ASP QB 42 no 100.0 99.8 0.061 0.061 0.000 11 3 no 0.031 0 0
1 44 MET QB 13 no 100.0 99.5 1.580 1.589 0.008 22 9 no 0.210 0 0
1 44 MET QG 24 no 60.0 42.1 0.028 0.068 0.039 17 9 no 0.210 0 0
1 45 ILE QG 16 no 100.0 96.9 0.119 0.123 0.004 19 4 no 0.110 0 0
1 46 ASP QB 38 no 90.0 99.3 0.021 0.022 0.000 12 5 no 0.418 0 0
1 47 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 47 GLU QG 51 no 50.0 11.2 0.003 0.023 0.020 8 4 no 0.218 0 0
1 48 ILE QG 25 no 20.0 70.5 0.149 0.211 0.062 16 2 no 0.428 0 0
1 49 ASP QB 31 no 70.0 77.5 0.640 0.826 0.186 14 3 yes 1.248 3 10
1 51 ASP QB 55 no 10.0 92.3 0.005 0.005 0.000 6 2 no 0.064 0 0
1 52 GLY QA 62 no 90.0 46.4 0.007 0.016 0.009 3 3 no 0.339 0 0
1 53 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 54 GLY QA 41 no 90.0 81.2 0.071 0.087 0.016 11 3 no 0.339 0 0
1 56 VAL QG 1 no 100.0 99.3 7.633 7.690 0.056 49 27 no 0.608 0 1
1 57 ASP QB 46 yes 100.0 100.0 0.128 0.128 0.000 9 1 no 0.023 0 0
1 58 PHE QB 43 no 50.0 57.4 0.003 0.005 0.002 10 1 no 0.118 0 0
1 59 GLU QB 48 no 100.0 100.0 0.007 0.007 0.000 9 2 no 0.264 0 0
1 59 GLU QG 69 no 30.0 58.6 0.002 0.004 0.002 1 1 no 0.000 0 0
1 60 GLU QB 11 no 70.0 83.9 0.303 0.362 0.058 24 12 yes 1.322 1 4
1 60 GLU QG 68 no 70.0 9.8 0.003 0.033 0.030 1 1 no 0.000 0 0
1 61 PHE QB 19 no 100.0 100.0 0.067 0.067 0.000 19 6 no 0.776 0 1
1 62 MET QB 34 no 100.0 0.0 0.000 0.000 0.000 13 6 no 0.027 0 0
1 62 MET QG 37 no 70.0 57.4 0.061 0.106 0.045 12 5 no 0.755 0 2
1 63 GLY QA 47 no 10.0 100.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 64 VAL QG 8 no 60.0 68.4 0.498 0.728 0.230 26 11 yes 1.030 1 1
1 65 MET QB 17 no 60.0 54.2 0.027 0.050 0.023 19 5 no 0.650 0 1
1 65 MET QG 67 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 67 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 69 ASP QB 59 yes 100.0 99.0 0.294 0.297 0.003 3 0 no 0.170 0 0
stop_
save_
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