NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
644614 |
6ib6   |
34333 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6ib6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 74
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 8.1
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 13.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 29.834
_Stereo_assign_list.Total_e_high_states 63.982
_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 2 PHE QB 56 no 55.0 84.2 0.006 0.007 0.001 2 0 no 0.343 0 0
1 3 LYS QB 19 no 60.0 71.8 0.450 0.627 0.177 4 0 yes 1.497 7 11
1 4 CYS QB 55 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 PHE QB 30 no 100.0 100.0 0.009 0.009 0.000 3 0 no 0.123 0 0
1 7 CYS QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 GLU QG 29 no 50.0 16.9 0.014 0.084 0.070 3 0 no 0.684 0 4
1 13 ASN QD 5 no 60.0 99.5 0.225 0.226 0.001 6 0 no 0.105 0 0
1 15 GLU QB 18 no 75.0 3.1 0.000 0.008 0.008 4 0 no 0.168 0 0
1 16 CYS QB 17 no 15.0 100.0 0.004 0.004 0.000 4 0 no 0.000 0 0
1 17 ASN QB 28 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 17 ASN QD 21 yes 95.0 82.1 0.670 0.816 0.146 4 1 yes 1.051 1 4
1 18 ARG QB 16 no 100.0 92.8 0.000 0.000 0.000 4 0 no 0.037 0 0
1 19 TRP QB 15 no 25.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 PRO QD 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 21 PRO QG 52 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 24 TYR QB 14 no 100.0 100.0 0.140 0.140 0.000 4 0 no 0.000 0 0
1 25 CYS QB 51 no 100.0 100.0 0.006 0.006 0.000 2 0 no 0.140 0 0
1 28 GLU QB 50 no 90.0 61.6 0.000 0.000 0.000 2 0 no 0.027 0 0
1 31 TYR QB 13 no 100.0 100.0 0.005 0.005 0.000 4 0 no 0.288 0 0
1 32 CYS QB 71 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 33 TYR QB 49 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 35 GLN QB 60 no 35.0 66.8 0.020 0.030 0.010 2 2 no 0.293 0 0
1 35 GLN QE 9 no 100.0 98.2 0.633 0.645 0.012 6 5 no 0.293 0 0
1 35 GLN QG 59 no 25.0 19.1 0.000 0.002 0.002 2 2 no 0.103 0 0
1 36 HIS QB 74 no 90.0 92.1 0.011 0.012 0.001 1 1 no 0.000 0 0
1 38 MET QB 70 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 43 ASN QB 8 no 95.0 97.6 0.081 0.083 0.002 6 2 no 0.384 0 0
1 43 ASN QD 58 no 100.0 34.6 0.003 0.010 0.007 2 2 no 0.188 0 0
1 44 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 ILE QG 69 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.092 0 0
1 47 VAL QG 1 no 100.0 99.6 4.327 4.346 0.019 9 0 no 0.221 0 0
1 49 LYS QB 33 no 40.0 16.6 0.116 0.700 0.583 3 2 yes 1.239 5 12
1 50 ARG QB 20 yes 95.0 92.1 1.487 1.616 0.128 4 1 yes 1.058 1 2
1 50 ARG QG 47 no 20.0 33.9 0.018 0.053 0.035 2 0 no 0.620 0 2
1 51 CYS QB 27 no 95.0 100.0 0.012 0.012 0.000 3 0 no 0.000 0 0
1 52 VAL QG 2 yes 100.0 86.9 10.175 11.706 1.532 9 1 yes 1.142 1 1
1 53 PRO QB 46 no 100.0 100.0 0.531 0.531 0.000 2 0 no 0.000 0 0
1 53 PRO QD 68 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 53 PRO QG 67 no 100.0 24.5 6.357 25.977 19.620 1 0 yes 4.570 20 20
1 54 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 55 GLU QG 66 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 56 GLU QB 10 yes 100.0 99.0 0.900 0.908 0.009 5 0 no 0.101 0 0
1 57 CYS QB 45 no 10.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QB 25 no 65.0 18.9 1.424 7.542 6.118 3 0 yes 3.524 20 20
1 58 LEU QD 24 no 60.0 33.7 0.206 0.611 0.405 3 0 yes 1.279 8 8
1 59 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 62 CYS QB 44 no 100.0 93.6 0.103 0.110 0.007 2 0 no 0.257 0 0
1 63 ARG QB 43 no 95.0 52.8 0.003 0.006 0.003 2 0 no 0.335 0 0
1 63 ARG QG 42 no 55.0 37.1 0.036 0.097 0.061 2 0 no 0.617 0 3
1 64 ASP QB 12 no 50.0 36.3 0.002 0.005 0.003 4 0 no 0.109 0 0
1 65 SER QB 41 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 HIS QB 23 no 65.0 100.0 0.012 0.012 0.000 3 0 no 0.000 0 0
1 72 VAL QG 3 no 35.0 27.2 0.051 0.188 0.137 8 1 no 0.609 0 2
1 73 CYS QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 SER QB 39 no 75.0 1.7 0.000 0.014 0.013 2 0 no 0.271 0 0
1 76 CYS QB 38 no 30.0 100.0 0.033 0.033 0.000 2 0 no 0.000 0 0
1 77 CYS QB 37 no 10.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 GLU QB 11 no 75.0 66.3 0.070 0.105 0.035 4 0 no 0.464 0 0
1 80 ASN QB 7 no 15.0 65.4 0.087 0.132 0.046 6 1 no 0.936 0 1
1 80 ASN QD 57 no 70.0 97.6 0.051 0.052 0.001 2 1 no 0.157 0 0
1 81 ILE QG 64 no 100.0 100.0 0.051 0.051 0.000 1 0 no 0.457 0 0
1 82 CYS QB 22 no 100.0 95.6 0.033 0.034 0.002 3 0 no 0.119 0 0
1 83 ASN QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ASN QD 4 no 100.0 91.6 2.670 2.917 0.246 7 2 yes 0.746 0 12
1 84 LEU QB 63 no 100.0 100.0 0.192 0.192 0.000 1 0 no 0.000 0 0
1 84 LEU QD 32 no 65.0 93.9 1.990 2.119 0.129 3 1 no 0.838 0 2
1 85 PRO QB 35 no 95.0 100.0 0.080 0.080 0.000 2 0 no 0.000 0 0
1 86 LEU QB 62 no 25.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 86 LEU QD 6 yes 75.0 74.9 0.699 0.932 0.234 6 1 yes 1.568 1 4
1 88 ARG QG 34 no 80.0 10.7 0.001 0.006 0.005 2 0 no 0.314 0 0
1 89 ASN QB 73 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.047 0 0
1 89 ASN QD 31 yes 95.0 85.4 0.149 0.175 0.025 3 1 no 0.712 0 1
1 92 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, May 12, 2024 9:24:36 AM GMT (wattos1)