NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
446014 |
2kl7   |
16386 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kl7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 83
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.4
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 10.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 28.914
_Stereo_assign_list.Total_e_high_states 122.346
_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 3 VAL QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 4 ASN QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLU QB 15 no 95.0 99.5 0.581 0.583 0.003 15 7 no 0.127 0 0
1 5 GLU QG 9 no 100.0 99.9 1.564 1.565 0.001 16 4 no 0.082 0 0
1 6 CYS QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 LEU QB 14 no 100.0 99.9 1.310 1.312 0.002 15 7 no 0.127 0 0
1 7 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.029 0 0
1 9 ILE QG 43 no 10.0 71.5 0.000 0.000 0.000 7 0 no 0.039 0 0
1 10 PRO QB 78 no 70.0 100.0 0.031 0.031 0.000 2 0 no 0.000 0 0
1 10 PRO QD 22 no 55.0 100.0 0.020 0.020 0.000 12 0 no 0.000 0 0
1 11 GLU QB 53 no 100.0 100.0 0.010 0.010 0.000 5 0 no 0.000 0 0
1 11 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 CYS QB 8 no 100.0 99.9 4.129 4.133 0.003 17 9 no 0.117 0 0
1 14 LYS QB 29 no 100.0 100.0 0.044 0.044 0.000 11 4 no 0.000 0 0
1 14 LYS QE 81 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 14 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 15 GLY QA 42 no 100.0 100.0 0.027 0.027 0.000 8 5 no 0.000 0 0
1 16 GLU QB 32 no 40.0 100.0 0.015 0.015 0.000 10 5 no 0.000 0 0
1 16 GLU QG 16 no 95.0 100.0 0.477 0.477 0.000 14 4 no 0.054 0 0
1 17 MET QB 13 no 100.0 100.0 1.633 1.634 0.001 15 5 no 0.070 0 0
1 17 MET QG 31 no 100.0 100.0 1.277 1.277 0.000 10 3 no 0.007 0 0
1 18 LYS QB 6 no 100.0 99.9 4.202 4.206 0.003 21 11 no 0.117 0 0
1 18 LYS QD 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 18 LYS QE 7 no 70.0 0.7 0.058 7.842 7.784 20 11 yes 2.350 1 2
1 18 LYS QG 11 no 100.0 53.9 4.285 7.944 3.659 16 10 yes 1.328 1 2
1 19 CYS QB 3 no 100.0 29.7 1.138 3.829 2.691 25 15 yes 1.775 26 40
1 20 ILE QG 30 no 10.0 96.9 0.002 0.002 0.000 11 5 no 0.032 0 0
1 21 ASN QB 44 no 90.0 73.3 0.615 0.839 0.224 7 4 no 0.010 0 0
1 21 ASN QD 66 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 23 TYR QD 83 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 23 TYR QE 82 no 100.0 98.8 0.454 0.459 0.006 1 0 no 0.155 0 0
1 24 GLY QA 65 no 100.0 100.0 1.205 1.205 0.000 3 0 no 0.034 0 0
1 26 TYR QB 18 no 100.0 100.0 3.289 3.289 0.001 14 6 no 0.000 0 0
1 26 TYR QD 23 yes 95.0 95.1 14.713 15.466 0.753 12 4 yes 2.001 3 4
1 26 TYR QE 37 yes 95.0 96.2 9.448 9.822 0.374 8 3 yes 1.735 2 2
1 27 LEU QB 12 no 80.0 80.0 0.708 0.886 0.177 16 11 yes 1.085 1 6
1 27 LEU QD 4 no 100.0 93.1 4.317 4.637 0.319 24 14 yes 1.567 2 5
1 28 CYS QB 34 no 100.0 100.0 0.022 0.022 0.000 9 3 no 0.000 0 0
1 29 LEU QB 5 no 100.0 100.0 2.367 2.368 0.001 22 14 no 0.070 0 0
1 29 LEU QD 1 no 100.0 100.0 5.083 5.083 0.000 28 19 no 0.034 0 0
1 30 PRO QB 50 no 75.0 100.0 0.753 0.753 0.000 6 2 no 0.000 0 0
1 30 PRO QD 33 no 90.0 100.0 0.272 0.272 0.000 10 7 no 0.003 0 0
1 30 PRO QG 55 no 85.0 100.0 0.185 0.185 0.000 5 3 no 0.032 0 0
1 31 ARG QB 19 no 100.0 100.0 0.093 0.093 0.000 13 5 no 0.000 0 0
1 31 ARG QD 63 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 31 ARG QG 28 no 100.0 100.0 0.227 0.227 0.000 11 2 no 0.000 0 0
1 32 SER QB 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 35 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 36 ILE QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 37 ASN QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 39 LEU QD 39 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.069 0 0
1 42 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 VAL QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PRO QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PRO QG 72 no 100.0 100.0 0.746 0.746 0.000 2 0 no 0.000 0 0
1 52 GLN QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 53 HIS QB 80 no 25.0 100.0 0.076 0.076 0.000 2 1 no 0.000 0 0
1 54 PRO QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 PRO QG 46 no 100.0 100.0 1.534 1.534 0.000 6 0 no 0.066 0 0
1 55 ASN QB 49 no 5.0 100.0 0.004 0.004 0.000 6 2 no 0.000 0 0
1 55 ASN QD 25 no 60.0 99.5 0.197 0.198 0.001 12 8 no 0.083 0 0
1 56 PRO QB 64 no 100.0 100.0 0.296 0.296 0.000 3 0 no 0.000 0 0
1 60 GLY QA 61 no 95.0 4.5 0.093 2.081 1.988 4 3 no 0.000 0 0
1 61 TYR QB 17 no 100.0 100.0 0.416 0.416 0.000 14 6 no 0.000 0 0
1 61 TYR QD 20 no 70.0 65.4 9.335 14.271 4.936 13 7 yes 3.671 51 83
1 61 TYR QE 24 no 70.0 66.6 11.917 17.900 5.983 12 8 yes 4.169 48 57
1 62 GLU QB 52 no 90.0 100.0 0.172 0.172 0.000 6 5 no 0.000 0 0
1 62 GLU QG 10 no 75.0 99.4 0.112 0.113 0.001 16 9 no 0.064 0 0
1 63 PRO QB 48 no 85.0 100.0 0.228 0.228 0.000 6 1 no 0.000 0 0
1 63 PRO QD 21 no 85.0 100.0 0.259 0.259 0.000 13 10 no 0.024 0 0
1 63 PRO QG 54 no 20.0 98.5 0.031 0.031 0.000 5 1 no 0.083 0 0
1 64 ASP QB 2 no 100.0 100.0 1.860 1.860 0.000 25 9 no 0.032 0 0
1 65 ASP QB 57 no 100.0 100.0 0.021 0.021 0.000 4 0 no 0.000 0 0
1 66 GLN QB 38 no 100.0 100.0 0.475 0.475 0.000 8 4 no 0.016 0 0
1 66 GLN QE 51 no 100.0 100.0 0.099 0.099 0.000 6 3 no 0.016 0 0
1 66 GLN QG 27 no 100.0 100.0 1.007 1.007 0.000 11 1 no 0.007 0 0
1 67 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 CYS QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Tuesday, May 14, 2024 6:41:52 AM GMT (wattos1)