NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
635461 |
6qeb   |
34347 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6qeb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 80
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 7.5
_Stereo_assign_list.Deassign_count 16
_Stereo_assign_list.Deassign_percentage 20.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 19.122
_Stereo_assign_list.Total_e_high_states 58.845
_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 GLY QA 21 no 75.0 65.3 0.049 0.075 0.026 15 10 no 0.339 0 0
1 7 TYR QB 67 no 80.0 40.4 0.057 0.141 0.084 7 5 no 0.895 0 3
1 8 GLY QA 43 no 85.0 1.5 0.000 0.011 0.011 11 6 no 0.204 0 0
1 12 GLY QA 69 no 100.0 0.0 0.000 0.000 0.000 7 7 no 0.000 0 0
1 15 HIS QB 66 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 18 LYS QB 78 no 100.0 32.3 0.000 0.000 0.000 3 1 no 0.059 0 0
1 19 ASP QB 5 no 65.0 4.4 0.002 0.040 0.038 21 8 no 0.634 0 1
1 28 GLN QB 29 no 50.0 84.3 0.136 0.161 0.025 13 7 no 0.291 0 0
1 32 ASP QB 51 no 35.0 0.9 0.000 0.015 0.015 10 8 no 0.299 0 0
1 36 HIS QB 28 no 100.0 0.0 0.000 0.000 0.000 13 7 no 0.000 0 0
1 40 TYR QB 63 no 95.0 75.6 0.049 0.065 0.016 7 4 no 0.543 0 1
1 41 ASP QB 27 no 50.0 71.2 0.078 0.109 0.032 13 7 no 0.903 0 2
1 43 SER QB 62 no 60.0 0.9 0.000 0.017 0.017 7 3 no 0.329 0 0
1 44 LEU QD 76 no 15.0 28.2 0.018 0.065 0.047 4 3 no 0.531 0 1
1 47 LEU QD 60 no 60.0 42.6 0.045 0.105 0.060 8 8 no 0.531 0 1
1 48 SER QB 74 no 65.0 7.9 0.004 0.050 0.046 5 5 no 0.349 0 0
1 49 VAL QG 65 no 40.0 34.6 0.024 0.069 0.045 7 5 no 0.596 0 1
1 51 TYR QB 75 no 20.0 69.1 0.014 0.020 0.006 4 3 no 0.292 0 0
1 52 ASP QB 44 no 5.0 100.0 0.000 0.000 0.000 11 8 no 0.000 0 0
1 56 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 57 LEU QD 68 yes 80.0 69.7 0.742 1.064 0.322 7 7 yes 1.966 1 1
1 60 LEU QD 9 no 65.0 23.2 0.299 1.286 0.988 19 15 yes 2.005 6 8
1 61 ASN QB 18 no 70.0 19.8 0.004 0.018 0.015 16 13 no 0.470 0 0
1 63 GLY QA 6 yes 100.0 99.0 1.169 1.181 0.012 21 15 no 0.310 0 0
1 68 VAL QG 23 no 75.0 62.4 6.192 9.930 3.738 14 8 yes 2.814 20 21
1 69 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 70 PHE QB 73 no 85.0 88.1 0.001 0.001 0.000 5 4 no 0.100 0 0
1 73 SER QB 20 no 5.0 42.1 0.000 0.000 0.000 15 10 no 0.071 0 0
1 78 VAL QG 4 no 50.0 75.2 1.142 1.519 0.377 22 12 yes 1.638 11 15
1 80 LYS QB 35 no 60.0 24.7 0.159 0.645 0.485 12 5 yes 1.498 5 10
1 82 GLY QA 11 no 25.0 24.9 0.018 0.071 0.054 18 9 no 0.628 0 1
1 84 LEU QD 45 no 80.0 67.9 2.093 3.081 0.989 11 9 yes 1.863 6 9
1 86 GLY QA 31 no 80.0 16.7 0.009 0.052 0.043 13 9 no 0.628 0 1
1 88 TYR QB 30 no 100.0 100.0 0.015 0.015 0.000 13 9 no 0.299 0 0
1 89 ARG QD 19 no 35.0 62.2 0.042 0.067 0.025 16 14 no 0.360 0 0
1 93 PHE QB 12 no 85.0 57.3 0.086 0.150 0.064 17 8 no 0.615 0 3
1 95 PHE QB 16 no 70.0 56.0 0.271 0.483 0.212 16 8 yes 0.871 0 14
1 100 LEU QD 70 no 60.0 3.6 0.008 0.212 0.204 6 4 no 0.814 0 9
1 102 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 9 6 no 0.000 0 0
1 109 VAL QG 22 no 90.0 96.7 0.075 0.078 0.003 15 12 no 0.150 0 0
1 114 TYR QB 1 yes 100.0 99.6 0.968 0.973 0.004 27 18 no 0.198 0 0
1 118 LEU QD 58 no 50.0 60.9 0.073 0.120 0.047 8 4 no 0.531 0 1
1 119 HIS QB 57 no 5.0 62.8 0.007 0.011 0.004 8 3 no 0.283 0 0
1 121 VAL QG 26 no 95.0 68.4 2.226 3.253 1.027 13 7 yes 1.232 1 1
1 123 TRP QB 38 no 90.0 18.9 0.033 0.176 0.143 12 8 no 0.792 0 6
1 127 TYR QB 3 no 70.0 21.2 0.035 0.164 0.130 25 14 no 0.543 0 1
1 128 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 131 GLY QA 17 yes 100.0 98.2 1.456 1.483 0.027 16 11 no 0.360 0 0
1 134 VAL QG 15 no 100.0 83.2 7.769 9.332 1.563 17 13 yes 1.294 1 1
1 136 GLN QB 47 no 100.0 99.8 0.001 0.001 0.000 10 3 no 0.135 0 0
1 138 ASP QB 37 no 85.0 61.8 0.013 0.021 0.008 12 8 no 0.374 0 0
1 140 LEU QD 10 no 90.0 74.5 0.850 1.141 0.291 19 17 yes 1.807 2 3
1 147 LEU QD 32 no 100.0 96.1 1.081 1.126 0.044 13 10 no 0.561 0 1
1 149 VAL QG 24 no 90.0 74.2 4.224 5.693 1.469 14 10 yes 4.774 2 3
1 156 LEU QD 72 no 10.0 63.9 0.042 0.065 0.024 6 6 no 0.487 0 0
1 159 VAL QG 34 no 75.0 99.3 0.171 0.172 0.001 13 12 no 0.117 0 0
1 160 VAL QG 41 no 85.0 78.7 0.108 0.137 0.029 12 11 no 0.531 0 1
1 162 VAL QG 33 no 35.0 8.0 0.086 1.072 0.986 13 11 yes 2.359 1 3
1 163 LEU QD 13 no 55.0 17.8 0.572 3.213 2.641 17 9 yes 4.600 5 12
1 169 LYS QB 7 yes 100.0 74.5 3.270 4.390 1.120 20 7 yes 4.023 3 8
1 170 GLY QA 14 no 100.0 31.5 0.004 0.012 0.008 17 13 no 0.292 0 0
1 182 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 9 6 no 0.000 0 0
1 183 LEU QD 79 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 188 LEU QD 52 no 45.0 85.8 0.262 0.306 0.043 10 9 no 0.531 0 1
1 190 TYR QB 8 no 30.0 4.4 0.000 0.008 0.007 19 11 no 0.177 0 0
1 196 SER QB 36 no 90.0 65.7 0.001 0.002 0.001 12 6 no 0.133 0 0
1 202 LEU QD 42 no 55.0 19.9 0.093 0.467 0.374 11 6 yes 1.608 2 4
1 203 LEU QD 46 no 85.0 67.6 0.597 0.883 0.287 11 11 no 0.914 0 7
1 206 VAL QG 2 no 95.0 90.1 2.399 2.663 0.264 26 19 no 0.914 0 7
1 211 LEU QD 40 no 20.0 73.5 0.169 0.230 0.061 12 11 no 0.596 0 2
1 222 VAL QG 59 no 10.0 100.0 0.001 0.001 0.000 8 8 no 0.000 0 0
1 223 LEU QD 77 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 227 LYS QG 64 no 5.0 100.0 0.002 0.002 0.000 7 5 no 0.000 0 0
1 228 LEU QD 49 no 55.0 3.1 0.003 0.110 0.107 10 7 no 0.918 0 2
1 233 GLU QB 39 yes 90.0 85.5 0.231 0.270 0.039 12 9 no 0.881 0 1
1 234 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 239 LEU QD 53 no 20.0 7.5 0.002 0.026 0.024 10 10 no 0.596 0 1
1 241 VAL QG 25 no 55.0 35.5 0.145 0.408 0.263 14 11 no 0.905 0 10
1 250 LEU QD 50 no 25.0 16.3 0.005 0.029 0.024 10 8 no 0.596 0 1
1 259 PHE QB 48 no 95.0 27.5 0.025 0.090 0.065 10 6 yes 1.308 1 1
stop_
save_
Contact the webmaster for help, if required. Saturday, May 4, 2024 9:59:20 PM GMT (wattos1)