NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
397005 |
1sq8   |
6084 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1sq8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 82
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.469
_Stereo_assign_list.Total_e_high_states 37.185
_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 LEU QB 82 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.090 0 0
1 2 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 MET QB 46 no 95.0 83.0 0.703 0.847 0.144 5 0 yes 1.668 1 1
1 4 GLY QA 81 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.065 0 0
1 5 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ARG QB 36 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.088 0 0
1 6 ARG QD 79 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.082 0 0
1 6 ARG QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.060 0 0
1 8 ARG QB 19 no 100.0 99.4 1.050 1.056 0.007 8 0 no 0.084 0 0
1 10 ARG QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.066 0 0
1 10 ARG QD 59 no 100.0 0.0 0.000 0.003 0.003 4 2 no 0.081 0 0
1 10 ARG QG 25 no 70.0 91.2 0.058 0.064 0.006 7 1 no 0.095 0 0
1 11 ARG QB 17 no 100.0 80.8 0.368 0.455 0.087 9 2 no 0.477 0 0
1 11 ARG QD 14 no 100.0 99.3 0.091 0.092 0.001 10 3 no 0.083 0 0
1 11 ARG QG 34 no 70.0 100.0 0.053 0.053 0.000 6 0 no 0.000 0 0
1 12 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 13 GLN QB 33 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.084 0 0
1 13 GLN QE 64 no 55.0 98.7 0.238 0.241 0.003 3 2 no 0.081 0 0
1 15 GLY QA 63 no 100.0 99.8 0.115 0.115 0.000 3 0 no 0.073 0 0
1 16 LEU QB 76 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.083 0 0
1 16 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 17 ASN QB 56 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.088 0 0
1 17 ASN QD 41 no 95.0 96.6 0.000 0.000 0.000 6 2 no 0.046 0 0
1 18 GLN QB 48 no 100.0 99.9 2.057 2.060 0.003 5 1 no 0.079 0 0
1 18 GLN QE 20 no 100.0 99.7 2.558 2.567 0.009 8 2 no 0.094 0 0
1 18 GLN QG 9 no 100.0 100.0 1.799 1.800 0.001 11 2 no 0.091 0 0
1 20 GLU QB 55 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.078 0 0
1 20 GLU QG 40 no 100.0 0.0 0.000 0.006 0.006 6 2 no 0.098 0 0
1 21 LEU QB 47 no 100.0 99.7 0.940 0.943 0.003 5 1 no 0.074 0 0
1 21 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 GLN QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LYS QB 74 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.093 0 0
1 24 LYS QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LYS QE 43 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.074 0 0
1 25 VAL QG 2 no 100.0 100.0 3.522 3.522 0.000 23 6 no 0.000 0 0
1 26 GLY QA 72 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.088 0 0
1 27 VAL QG 1 no 100.0 100.0 1.182 1.182 0.000 33 4 no 0.000 0 0
1 28 ASP QB 12 no 0.0 0.0 0.000 0.010 0.010 10 0 no 0.092 0 0
1 29 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.071 0 0
1 29 GLN QE 38 no 90.0 99.8 3.331 3.339 0.007 6 1 no 0.090 0 0
1 30 GLN QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 ILE QG 52 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.079 0 0
1 33 GLU QG 61 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.074 0 0
1 34 GLN QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.066 0 0
1 35 LEU QB 31 no 100.0 99.2 1.129 1.138 0.009 6 0 no 0.085 0 0
1 35 LEU QD 16 no 100.0 100.0 0.002 0.002 0.000 9 0 no 0.000 0 0
1 36 GLU QB 50 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.064 0 0
1 36 GLU QG 11 no 100.0 99.6 0.783 0.787 0.003 10 0 no 0.082 0 0
1 37 ASN QB 24 no 70.0 98.8 0.838 0.848 0.010 7 1 no 0.099 0 0
1 37 ASN QD 6 no 95.0 99.8 1.100 1.102 0.002 13 5 no 0.082 0 0
1 38 GLY QA 49 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.060 0 0
1 39 LYS QB 71 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.082 0 0
1 39 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LYS QG 68 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.074 0 0
1 42 ARG QB 45 no 65.0 95.9 0.238 0.248 0.010 5 0 no 0.109 0 0
1 43 PRO QB 44 no 100.0 100.0 0.576 0.576 0.000 5 0 no 0.000 0 0
1 43 PRO QD 21 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.087 0 0
1 44 ARG QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 PHE QB 10 no 100.0 100.0 0.143 0.143 0.000 11 4 no 0.000 0 0
1 46 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.072 0 0
1 46 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 47 PRO QD 29 no 100.0 100.0 1.791 1.792 0.000 6 0 no 0.056 0 0
1 48 GLU QB 39 no 100.0 0.0 0.000 0.008 0.008 6 2 no 0.083 0 0
1 48 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 LEU QB 15 no 100.0 99.1 1.034 1.044 0.009 9 0 no 0.085 0 0
1 49 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 51 ARG QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LEU QB 13 no 100.0 99.5 3.836 3.854 0.018 10 1 no 0.100 0 0
1 53 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 GLY QA 62 no 100.0 100.0 0.190 0.190 0.000 3 0 no 0.000 0 0
1 55 VAL QG 3 no 75.0 100.0 0.072 0.072 0.000 20 3 no 0.000 0 0
1 57 VAL QG 5 no 100.0 100.0 0.570 0.570 0.000 13 0 no 0.000 0 0
1 58 ASP QB 23 no 100.0 96.3 0.183 0.190 0.007 7 1 no 0.091 0 0
1 59 TRP QB 4 no 100.0 99.6 2.184 2.193 0.010 16 1 no 0.091 0 0
1 60 LEU QB 18 no 100.0 95.4 0.401 0.420 0.019 8 0 no 0.102 0 0
1 60 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 LEU QB 42 no 100.0 0.0 0.000 0.005 0.005 6 4 no 0.085 0 0
1 61 LEU QD 58 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 62 ASN QB 37 no 100.0 99.6 1.360 1.366 0.006 6 1 no 0.080 0 0
1 62 ASN QD 7 no 100.0 99.8 2.220 2.224 0.004 13 8 no 0.091 0 0
1 63 GLY QA 26 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.086 0 0
stop_
save_
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