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 |
|
|
621299 |
5tp6   |
30196 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5tp6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 64
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.6
_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 3.282
_Stereo_assign_list.Total_e_high_states 145.162
_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 4 LEU QB 42 no 100.0 97.5 0.659 0.676 0.017 5 0 no 0.190 0 0
1 8 GLN QB 26 no 100.0 100.0 2.818 2.819 0.000 8 0 no 0.034 0 0
1 11 GLU QB 22 no 100.0 100.0 0.452 0.452 0.000 9 0 no 0.026 0 0
1 14 GLU QB 12 no 100.0 97.6 4.435 4.544 0.109 12 1 no 0.318 0 0
1 18 LEU QD 7 no 25.0 84.2 0.298 0.355 0.056 14 4 no 0.269 0 0
1 21 LYS QG 21 no 90.0 90.2 0.255 0.282 0.028 9 0 no 0.279 0 0
1 22 ASP QB 41 no 100.0 99.9 0.760 0.761 0.001 5 0 no 0.039 0 0
1 24 ASP QB 64 no 70.0 99.7 0.508 0.509 0.002 1 0 no 0.078 0 0
1 25 GLY QA 48 no 100.0 100.0 0.032 0.032 0.000 4 0 no 0.253 0 0
1 27 ILE QG 35 no 100.0 93.4 2.127 2.276 0.150 6 0 no 0.371 0 0
1 30 LYS QD 63 no 55.0 99.6 0.502 0.504 0.002 1 0 no 0.083 0 0
1 30 LYS QG 31 no 100.0 99.2 1.878 1.893 0.015 7 0 no 0.220 0 0
1 31 GLU QB 58 no 90.0 90.4 0.861 0.952 0.091 3 1 no 0.413 0 0
1 33 GLY QA 19 no 100.0 93.5 4.767 5.098 0.331 10 2 no 0.439 0 0
1 35 VAL QG 8 no 100.0 98.6 9.316 9.446 0.130 13 5 no 0.413 0 0
1 39 LEU QD 36 no 100.0 99.8 5.273 5.282 0.009 6 1 no 0.148 0 0
1 40 GLY QA 62 no 100.0 100.0 0.024 0.024 0.000 2 0 no 0.190 0 0
1 42 ASN QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLU QB 32 no 100.0 100.0 0.381 0.382 0.000 7 1 no 0.026 0 0
1 48 LEU QD 2 no 100.0 97.2 3.308 3.403 0.095 17 3 no 0.380 0 0
1 51 MET QB 18 no 100.0 98.0 1.923 1.963 0.040 10 0 no 0.324 0 0
1 52 ILE QG 5 no 100.0 96.6 5.356 5.544 0.187 15 1 no 0.380 0 0
1 53 ASN QB 34 no 100.0 0.0 0.000 0.153 0.153 6 0 no 0.322 0 0
1 55 VAL QG 4 no 100.0 100.0 2.738 2.738 0.000 15 1 no 0.000 0 0
1 56 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 58 ASP QB 40 no 100.0 56.8 0.031 0.055 0.024 5 0 no 0.163 0 0
1 61 GLY QA 44 no 100.0 89.7 1.074 1.198 0.124 5 1 no 0.266 0 0
1 64 ASP QB 60 no 100.0 100.0 0.568 0.568 0.000 2 0 no 0.000 0 0
1 67 GLU QB 20 no 100.0 92.8 0.528 0.569 0.041 9 0 no 0.245 0 0
1 69 LEU QD 10 no 100.0 98.9 5.459 5.522 0.063 12 0 no 0.221 0 0
1 77 LYS QD 54 no 100.0 98.7 2.459 2.491 0.032 3 0 no 0.270 0 0
1 77 LYS QG 53 no 100.0 99.6 3.660 3.675 0.015 3 0 no 0.286 0 0
1 81 SER QB 25 no 100.0 99.4 1.571 1.581 0.009 8 0 no 0.115 0 0
1 82 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 GLU QB 30 no 100.0 99.0 0.079 0.080 0.001 7 0 no 0.054 0 0
1 86 ARG QB 49 no 100.0 93.8 0.627 0.668 0.041 4 1 no 0.267 0 0
1 89 PHE QB 6 no 100.0 98.4 9.520 9.675 0.155 14 1 no 0.411 0 0
1 91 VAL QG 17 no 100.0 98.9 5.702 5.768 0.066 10 0 no 0.347 0 0
1 95 ASP QB 47 no 40.0 98.2 0.335 0.341 0.006 4 0 no 0.265 0 0
1 96 GLY QA 52 no 45.0 48.9 0.008 0.017 0.009 3 0 no 0.196 0 0
1 104 GLU QB 57 no 100.0 92.7 0.748 0.807 0.059 3 1 no 0.258 0 0
1 104 GLU QG 43 no 100.0 96.4 3.843 3.986 0.143 5 1 no 0.400 0 0
1 105 LEU QD 16 no 100.0 92.7 1.313 1.416 0.103 10 0 no 0.376 0 0
1 106 ARG QB 15 no 100.0 92.7 1.350 1.457 0.106 11 3 no 0.343 0 0
1 106 ARG QD 50 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.010 0 0
1 106 ARG QG 37 no 65.0 100.0 0.185 0.185 0.000 6 3 no 0.016 0 0
1 108 VAL QG 14 no 100.0 99.2 5.542 5.585 0.043 11 1 no 0.321 0 0
1 111 ASN QB 51 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 112 LEU QB 11 no 100.0 99.9 0.158 0.159 0.000 12 1 no 0.020 0 0
1 112 LEU QD 27 no 100.0 100.0 1.698 1.698 0.000 8 1 no 0.017 0 0
1 113 GLY QA 39 yes 100.0 85.2 0.151 0.178 0.026 5 0 no 0.185 0 0
1 115 LYS QB 46 no 100.0 88.1 0.830 0.943 0.113 4 0 no 0.306 0 0
1 115 LYS QG 45 no 100.0 99.6 4.248 4.263 0.016 4 0 no 0.185 0 0
1 119 GLU QB 33 no 95.0 100.0 0.084 0.084 0.000 6 0 no 0.000 0 0
1 120 GLU QB 29 no 20.0 78.0 0.185 0.238 0.052 7 0 no 0.327 0 0
1 121 VAL QG 1 no 100.0 92.1 3.007 3.267 0.259 17 2 no 0.363 0 0
1 122 ASP QB 38 no 100.0 100.0 0.021 0.021 0.000 5 0 no 0.000 0 0
1 136 VAL QG 9 no 100.0 99.6 4.581 4.598 0.017 12 0 no 0.277 0 0
1 137 ASN QB 56 no 100.0 96.5 1.645 1.705 0.060 3 1 no 0.305 0 0
1 138 TYR QB 28 no 100.0 97.9 2.430 2.483 0.053 8 2 no 0.297 0 0
1 142 VAL QG 3 no 100.0 99.7 13.217 13.252 0.035 15 1 no 0.188 0 0
2 16 LEU QD 13 no 100.0 98.4 10.092 10.256 0.164 12 3 no 0.399 0 0
2 24 CYS QB 24 no 95.0 99.5 0.591 0.594 0.003 8 0 no 0.109 0 0
2 26 LEU QD 23 no 100.0 99.5 5.665 5.695 0.030 9 1 no 0.201 0 0
stop_
save_
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