NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
386187 |
1l6n   |
5316 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1l6n
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 99
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 3.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 2.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 11.244
_Stereo_assign_list.Total_e_high_states 180.254
_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 8 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 LEU QD 1 no 100.0 100.0 1.575 1.575 0.000 17 7 no 0.000 0 0
1 9 SER QB 57 no 100.0 100.0 0.991 0.991 0.000 3 0 no 0.029 0 0
1 10 GLY QA 46 no 100.0 100.0 0.892 0.892 0.000 4 1 no 0.000 0 0
1 12 GLU QB 45 no 100.0 100.0 0.002 0.002 0.000 4 1 no 0.093 0 0
1 13 LEU QB 44 no 100.0 100.0 0.524 0.524 0.000 4 1 no 0.000 0 0
1 13 LEU QD 29 no 100.0 100.0 2.910 2.910 0.000 6 3 no 0.000 0 0
1 16 TRP QB 33 no 100.0 100.0 0.408 0.408 0.000 5 1 no 0.000 0 0
1 21 LEU QB 96 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0
1 24 GLY QA 80 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.144 0 0
1 29 TYR QD 95 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 LEU QD 24 no 100.0 100.0 0.614 0.614 0.000 6 0 no 0.000 0 0
1 34 ILE QG 79 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.064 0 0
1 35 VAL QG 42 no 100.0 100.0 0.292 0.292 0.000 4 0 no 0.000 0 0
1 40 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 41 LEU QD 32 no 100.0 100.0 2.351 2.351 0.000 5 1 no 0.000 0 0
1 44 PHE QB 47 no 35.0 100.0 0.051 0.051 0.000 4 2 no 0.000 0 0
1 46 VAL QG 17 no 100.0 100.0 1.104 1.104 0.000 8 2 no 0.000 0 0
1 48 PRO QB 99 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 48 PRO QD 56 no 100.0 100.0 0.143 0.143 0.000 3 0 no 0.000 0 0
1 48 PRO QG 93 no 100.0 100.0 1.193 1.193 0.000 1 0 no 0.023 0 0
1 50 LEU QB 77 no 100.0 100.0 0.067 0.067 0.000 2 0 no 0.000 0 0
1 50 LEU QD 27 no 100.0 100.0 0.648 0.648 0.000 6 2 no 0.000 0 0
1 51 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 LEU QD 21 no 100.0 100.0 1.007 1.007 0.000 7 3 no 0.000 0 0
1 56 GLY QA 26 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 57 CYS QB 82 no 100.0 0.0 0.000 1.289 1.289 2 2 no 0.000 0 0
1 61 LEU QB 75 no 100.0 100.0 0.419 0.419 0.000 2 0 no 0.000 0 0
1 61 LEU QD 2 no 100.0 100.0 4.432 4.432 0.000 15 5 no 0.000 0 0
1 64 LEU QD 9 no 100.0 49.2 1.360 2.764 1.404 10 3 no 0.000 0 0
1 65 GLN QB 43 no 100.0 100.0 0.006 0.006 0.000 4 1 no 0.110 0 0
1 65 GLN QG 98 no 100.0 100.0 1.522 1.522 0.000 1 1 no 0.023 0 0
1 66 PRO QD 55 no 100.0 100.0 0.146 0.146 0.000 3 0 no 0.000 0 0
1 68 LEU QB 31 no 100.0 98.9 0.902 0.912 0.010 5 0 no 0.134 0 0
1 68 LEU QD 7 no 100.0 96.7 3.398 3.514 0.116 11 6 no 0.000 0 0
1 71 GLY QA 41 no 100.0 0.0 0.000 0.042 0.042 4 0 no 0.213 0 0
1 72 SER QB 23 no 100.0 100.0 1.375 1.375 0.000 6 0 no 0.000 0 0
1 77 SER QB 74 no 75.0 100.0 0.205 0.205 0.000 2 0 no 0.000 0 0
1 78 LEU QB 54 no 100.0 100.0 0.610 0.610 0.000 3 0 no 0.000 0 0
1 78 LEU QD 12 no 100.0 100.0 5.314 5.314 0.000 9 1 no 0.000 0 0
1 79 TYR QB 48 no 100.0 100.0 0.090 0.090 0.000 4 3 no 0.000 0 0
1 79 TYR QD 18 yes 100.0 100.0 13.984 13.984 0.000 8 6 no 0.000 0 0
1 79 TYR QE 11 yes 100.0 100.0 52.433 52.434 0.000 10 5 no 0.025 0 0
1 80 ASN QB 53 no 45.0 99.4 0.407 0.409 0.002 3 0 no 0.092 0 0
1 84 VAL QG 3 no 100.0 100.0 0.810 0.810 0.000 14 1 no 0.000 0 0
1 85 LEU QB 52 no 100.0 100.0 0.260 0.260 0.000 3 0 no 0.029 0 0
1 85 LEU QD 28 no 90.0 100.0 0.241 0.241 0.000 6 3 no 0.000 0 0
1 86 TYR QB 34 no 100.0 100.0 0.133 0.133 0.000 5 3 no 0.000 0 0
1 86 TYR QD 16 no 90.0 90.2 23.024 25.522 2.497 8 2 yes 3.398 9 11
1 86 TYR QE 51 no 90.0 90.5 10.654 11.775 1.121 3 0 yes 2.913 4 4
1 87 CYS QB 30 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.055 0 0
1 88 VAL QG 6 no 100.0 100.0 1.661 1.661 0.000 11 3 no 0.000 0 0
1 89 HIS QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 GLN QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 ILE QG 92 no 5.0 91.8 0.010 0.011 0.001 1 0 no 0.132 0 0
1 101 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 LEU QD 15 no 100.0 57.2 6.334 11.078 4.745 8 2 no 0.000 0 0
1 102 ASP QB 70 no 95.0 100.0 0.515 0.515 0.000 2 0 no 0.000 0 0
1 103 LYS QB 69 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 148 SER QB 14 no 100.0 99.8 1.789 1.792 0.003 8 2 no 0.091 0 0
1 149 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 155 TRP QB 91 no 100.0 99.9 1.791 1.793 0.002 1 0 no 0.116 0 0
1 156 VAL QG 40 no 100.0 100.0 0.447 0.447 0.000 4 0 no 0.000 0 0
1 158 VAL QG 50 no 100.0 100.0 0.238 0.238 0.000 3 0 no 0.000 0 0
1 159 VAL QG 10 no 100.0 100.0 0.214 0.214 0.000 10 4 no 0.000 0 0
1 165 SER QB 58 no 100.0 100.0 0.083 0.083 0.000 3 1 no 0.000 0 0
1 166 PRO QD 97 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 166 PRO QG 90 no 100.0 99.9 1.168 1.169 0.001 1 0 no 0.080 0 0
1 170 PRO QB 68 no 100.0 99.9 0.911 0.912 0.001 2 0 no 0.067 0 0
1 175 LEU QD 39 no 100.0 100.0 0.976 0.976 0.000 4 0 no 0.000 0 0
1 176 SER QB 89 no 100.0 100.0 0.503 0.503 0.000 1 0 no 0.011 0 0
1 184 LEU QD 19 no 100.0 100.0 0.890 0.890 0.000 7 0 no 0.000 0 0
1 188 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 191 VAL QG 5 no 15.0 100.0 0.019 0.019 0.000 13 4 no 0.000 0 0
1 192 GLY QA 88 no 100.0 100.0 0.100 0.100 0.000 1 0 no 0.000 0 0
1 201 LEU QD 25 no 60.0 100.0 0.130 0.130 0.000 6 1 no 0.000 0 0
1 207 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 215 LEU QD 87 no 20.0 100.0 0.014 0.014 0.000 1 0 no 0.000 0 0
1 217 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 221 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 225 PRO QD 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 231 PRO QD 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 233 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 243 LEU QB 86 no 100.0 100.0 0.255 0.255 0.000 1 0 no 0.000 0 0
1 243 LEU QD 8 no 100.0 100.0 0.172 0.172 0.000 10 0 no 0.000 0 0
1 247 ILE QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 249 TRP QB 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 255 PRO QD 62 no 100.0 100.0 0.336 0.336 0.000 2 0 no 0.000 0 0
1 258 VAL QG 22 no 100.0 100.0 0.956 0.956 0.000 6 0 no 0.000 0 0
1 262 TYR QE 61 no 100.0 100.0 9.956 9.956 0.000 2 0 no 0.000 0 0
1 268 LEU QB 49 no 100.0 100.0 0.194 0.194 0.000 3 0 no 0.014 0 0
1 268 LEU QD 36 no 100.0 100.0 2.090 2.090 0.000 4 0 no 0.000 0 0
1 269 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 270 LEU QD 13 no 60.0 100.0 0.019 0.019 0.000 8 0 no 0.000 0 0
1 271 ASN QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 274 VAL QG 35 no 100.0 100.0 0.230 0.230 0.000 4 0 no 0.000 0 0
1 277 TYR QD 83 yes 100.0 100.0 0.512 0.512 0.000 1 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 11:23:46 AM GMT (wattos1)