NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
654997 |
6zzf   |
34548 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6zzf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 65
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 6.2
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 16.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 74.391
_Stereo_assign_list.Total_e_high_states 154.527
_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 1 MET QB 55 no 50.0 98.7 0.003 0.003 0.000 2 0 no 0.021 0 0
1 2 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 LEU QD 1 no 100.0 99.7 15.489 15.531 0.041 15 0 no 0.221 0 0
1 3 LYS QG 37 no 70.0 14.8 0.125 0.844 0.719 4 0 yes 1.393 3 16
1 4 CYS QB 10 no 100.0 99.9 0.340 0.341 0.000 7 0 no 0.088 0 0
1 5 TYR QB 19 no 100.0 99.9 1.381 1.383 0.001 5 0 no 0.099 0 0
1 7 CYS QB 13 no 100.0 97.8 0.129 0.131 0.003 6 0 no 0.206 0 0
1 8 LYS QB 53 no 45.0 29.3 0.017 0.058 0.041 2 0 no 0.633 0 1
1 9 GLU QB 65 no 100.0 50.0 6.866 13.723 6.857 1 0 yes 2.844 20 20
1 10 PRO QB 52 no 100.0 60.7 0.006 0.010 0.004 2 0 no 0.178 0 0
1 10 PRO QD 51 no 25.0 99.9 0.027 0.027 0.000 2 0 no 0.020 0 0
1 13 SER QB 50 no 65.0 54.9 0.469 0.854 0.385 2 0 yes 1.526 3 7
1 15 SER QB 36 no 45.0 39.2 0.012 0.030 0.018 4 0 no 0.266 0 0
1 16 CYS QB 49 no 75.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ARG QB 64 no 15.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 ILE QG 35 no 85.0 1.6 0.492 31.507 31.015 4 0 yes 5.175 40 40
1 21 ARG QB 34 no 100.0 96.0 0.457 0.476 0.019 4 0 no 0.155 0 0
1 22 CYS QB 6 yes 100.0 6.6 0.855 12.965 12.110 9 4 yes 2.430 59 76
1 23 LYS QB 33 no 100.0 100.0 0.272 0.272 0.000 4 0 no 0.007 0 0
1 23 LYS QG 48 no 95.0 67.5 0.006 0.010 0.003 2 0 no 0.257 0 0
1 24 PRO QB 47 yes 100.0 98.6 0.757 0.768 0.011 2 0 no 0.104 0 0
1 24 PRO QD 32 no 100.0 100.0 0.078 0.078 0.000 4 0 no 0.281 0 0
1 24 PRO QG 63 no 100.0 100.0 0.034 0.034 0.000 1 0 no 0.000 0 0
1 26 ASP QB 5 no 100.0 98.2 1.893 1.929 0.035 9 2 yes 1.075 4 40
1 29 CYS QB 31 no 100.0 100.0 0.273 0.273 0.000 4 0 no 0.000 0 0
1 30 MET QB 12 no 100.0 49.4 8.789 17.774 8.985 7 1 yes 3.151 20 20
1 30 MET QG 11 yes 100.0 99.3 1.318 1.327 0.009 7 1 no 0.136 0 0
1 39 GLU QB 30 no 70.0 16.7 0.011 0.065 0.054 4 0 no 0.492 0 0
1 40 TYR QB 62 no 55.0 32.0 0.045 0.142 0.097 1 0 no 0.544 0 3
1 41 PRO QB 61 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 41 PRO QG 60 no 70.0 99.1 0.207 0.209 0.002 1 0 no 0.130 0 0
1 42 PHE QB 29 no 60.0 65.7 0.030 0.045 0.015 4 0 no 0.575 0 1
1 43 ASN QB 41 no 25.0 26.7 0.002 0.007 0.005 3 0 no 0.219 0 0
1 44 GLN QB 46 no 90.0 98.0 0.002 0.002 0.000 2 0 no 0.174 0 0
1 46 PRO QB 59 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 47 VAL QG 28 no 40.0 40.8 0.374 0.917 0.543 4 0 yes 1.624 8 8
1 48 VAL QG 27 no 90.0 93.8 0.656 0.699 0.043 4 0 no 0.602 0 1
1 50 ARG QB 26 no 100.0 48.8 0.737 1.509 0.772 4 0 yes 0.936 0 20
1 50 ARG QG 45 no 100.0 97.2 0.365 0.376 0.010 2 0 no 0.164 0 0
1 52 CYS QB 14 no 100.0 8.2 0.245 2.977 2.731 6 2 no 0.166 0 0
1 53 SER QB 8 no 100.0 75.0 3.984 5.313 1.329 8 2 no 0.094 0 0
1 54 SER QB 7 no 100.0 99.7 0.322 0.323 0.001 8 0 no 0.050 0 0
1 55 SER QB 18 no 100.0 97.2 0.186 0.191 0.005 5 0 no 0.085 0 0
1 56 CYS QB 25 no 100.0 22.9 0.001 0.006 0.005 4 0 no 0.123 0 0
1 60 ASP QB 40 no 70.0 18.2 0.013 0.070 0.057 3 0 no 0.346 0 0
1 61 PRO QB 58 no 35.0 100.0 0.037 0.037 0.000 1 0 no 0.000 0 0
1 61 PRO QD 24 yes 100.0 98.6 0.368 0.373 0.005 4 0 no 0.137 0 0
1 62 ASP QB 17 no 90.0 98.5 0.291 0.295 0.004 5 0 no 0.158 0 0
1 64 ILE QG 39 no 65.0 35.9 0.074 0.207 0.132 3 0 yes 1.223 1 7
1 65 GLY QA 44 no 90.0 36.5 0.014 0.037 0.024 2 0 no 0.198 0 0
1 68 HIS QB 43 no 35.0 100.0 0.004 0.004 0.000 2 0 no 0.000 0 0
1 69 LEU QB 21 no 90.0 67.2 0.035 0.052 0.017 5 1 no 0.269 0 0
1 69 LEU QD 20 no 20.0 34.5 0.047 0.136 0.089 5 1 no 0.687 0 1
1 70 ILE QG 42 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.111 0 0
1 71 PHE QB 9 no 100.0 99.8 0.635 0.637 0.001 7 0 no 0.059 0 0
1 73 CYS QB 16 no 100.0 100.0 0.030 0.030 0.000 5 0 no 0.000 0 0
1 74 PHE QB 38 no 100.0 98.5 0.335 0.341 0.005 3 0 no 0.148 0 0
1 75 ARG QB 4 no 100.0 99.7 4.748 4.760 0.013 9 2 no 0.110 0 0
1 76 ASP QB 15 no 100.0 100.0 0.756 0.756 0.000 5 0 no 0.028 0 0
1 77 LEU QD 2 no 100.0 100.0 16.904 16.907 0.003 9 0 no 0.071 0 0
1 78 CYS QB 3 no 100.0 51.1 8.362 16.373 8.011 9 2 yes 2.868 20 20
1 79 ASN QB 23 no 95.0 94.4 0.043 0.046 0.003 4 0 no 0.142 0 0
1 81 GLU QB 22 no 95.0 99.6 0.064 0.064 0.000 4 0 no 0.059 0 0
1 81 GLU QG 57 no 40.0 100.0 0.075 0.075 0.000 1 0 no 0.000 0 0
1 82 LEU QD 56 no 40.0 22.1 0.044 0.199 0.155 1 0 no 0.845 0 4
stop_
save_
Contact the webmaster for help, if required. Friday, May 10, 2024 2:00:56 PM GMT (wattos1)