NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
573716 |
2max   |
19380 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2max
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 72
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 5.6
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 64.532
_Stereo_assign_list.Total_e_high_states 349.113
_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 21 ILE QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.067 0 0
1 29 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LEU QB 11 no 100.0 99.4 2.906 2.922 0.016 13 6 no 0.203 0 0
1 39 LEU QD 1 no 100.0 17.7 9.996 56.369 46.373 34 15 no 0.155 0 0
1 42 LYS QB 44 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.222 0 0
1 43 ILE QG 18 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.087 0 0
1 46 MET QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 46 MET QG 21 no 100.0 0.0 0.000 0.020 0.020 8 2 no 0.184 0 0
1 47 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 LEU QD 15 no 100.0 100.0 10.782 10.783 0.002 10 4 no 0.073 0 0
1 53 PHE QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 PHE QD 27 yes 100.0 100.0 23.784 23.791 0.007 6 0 no 0.113 0 0
1 53 PHE QE 20 yes 100.0 100.0 30.510 30.514 0.005 8 2 no 0.097 0 0
1 54 ASN QB 26 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.083 0 0
1 54 ASN QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 55 CYS QB 9 no 93.3 0.0 0.000 0.043 0.043 14 2 no 0.213 0 0
1 56 LEU QD 16 no 100.0 99.8 10.580 10.600 0.021 9 2 no 0.180 0 0
1 57 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 58 LYS QB 41 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.164 0 0
1 60 GLY QA 66 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.102 0 0
1 62 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 63 TYR QB 24 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 64 VAL QG 4 no 100.0 99.8 16.792 16.828 0.036 22 4 no 0.169 0 0
1 65 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 67 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 67 LEU QD 7 no 100.0 98.2 15.231 15.505 0.274 17 10 no 0.339 0 0
1 68 VAL QG 12 no 100.0 62.1 6.798 10.956 4.158 12 6 no 0.276 0 0
1 69 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 LEU QD 10 no 100.0 99.8 24.190 24.230 0.040 14 4 no 0.179 0 0
1 70 MET QB 48 no 100.0 0.0 0.000 0.044 0.044 4 2 no 0.261 0 0
1 70 MET QG 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LEU QD 6 no 100.0 97.7 3.080 3.152 0.072 17 5 no 0.261 0 0
1 78 VAL QG 5 no 100.0 99.8 10.987 11.007 0.020 19 3 no 0.187 0 0
1 80 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 MET QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 MET QG 38 no 93.3 0.0 0.000 0.062 0.062 4 0 no 0.295 0 0
1 86 TYR QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 GLU QB 30 no 100.0 0.0 0.000 0.009 0.009 6 2 no 0.118 0 0
1 88 GLU QG 47 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.131 0 0
1 92 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 93 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 93 LEU QD 31 no 100.0 99.1 6.940 7.006 0.066 5 3 no 0.144 0 0
1 94 ASN QB 61 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.090 0 0
1 94 ASN QD 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 95 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 96 LEU QB 14 no 0.0 0.0 0.000 12.665 12.665 10 4 no 0.111 0 0
1 96 LEU QD 23 no 100.0 99.1 0.852 0.860 0.008 8 4 no 0.137 0 0
1 98 TYR QD 17 yes 100.0 99.9 51.064 51.103 0.039 9 6 no 0.218 0 0
1 98 TYR QE 32 yes 100.0 99.9 24.612 24.626 0.015 5 5 no 0.156 0 0
1 99 PRO QD 59 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.123 0 0
1 100 VAL QG 8 no 100.0 97.4 9.489 9.747 0.257 15 6 no 0.349 0 0
1 103 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 LEU QB 28 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.099 0 0
1 104 LEU QD 13 no 100.0 99.6 5.028 5.047 0.019 10 2 no 0.206 0 0
1 107 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 GLN QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 GLN QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
1 111 SER QB 54 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.098 0 0
1 112 LEU QB 46 no 100.0 0.0 0.000 0.023 0.023 4 2 no 0.179 0 0
1 112 LEU QD 45 no 100.0 95.8 0.382 0.398 0.017 4 2 no 0.155 0 0
1 114 LYS QB 53 no 100.0 0.0 0.000 0.021 0.021 2 0 no 0.229 0 0
1 115 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 LEU QD 2 no 100.0 99.5 13.655 13.719 0.064 28 5 no 0.185 0 0
1 118 LYS QB 33 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.147 0 0
1 118 LYS QG 51 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.081 0 0
1 119 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 119 LEU QD 3 no 100.0 99.0 6.924 6.996 0.073 23 6 no 0.228 0 0
1 121 ASP QB 50 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. Monday, June 3, 2024 10:18:49 AM GMT (wattos1)