NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
381443 |
1j0q   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1j0q
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 75
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 35
_Stereo_assign_list.Total_e_low_states 0.515
_Stereo_assign_list.Total_e_high_states 22.300
_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 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 3 LYS QB 39 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.202 0 0
1 3 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 TYR QB 29 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.117 0 0
1 5 TYR QB 17 no 100.0 0.0 0.000 0.013 0.013 12 4 no 0.157 0 0
1 7 LEU QB 28 no 100.0 98.0 0.792 0.808 0.016 8 0 no 0.177 0 0
1 7 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 8 GLU QB 27 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.072 0 0
1 8 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 GLN QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 LYS QB 19 no 80.0 11.8 0.002 0.018 0.016 10 0 no 0.236 0 0
1 13 HIS QB 30 no 100.0 98.3 0.565 0.575 0.010 8 2 no 0.167 0 0
1 14 ASN QB 33 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.084 0 0
1 14 ASN QD 75 no 100.0 99.9 0.097 0.097 0.000 1 0 no 0.859 0 5
1 15 ASN QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0
1 17 LYS QB 37 no 100.0 0.0 0.000 0.029 0.029 6 0 no 0.551 0 1
1 17 LYS QG 47 no 65.7 98.1 0.153 0.156 0.003 5 0 no 0.144 0 0
1 18 SER QB 60 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.230 0 0
1 20 TRP QB 10 no 94.3 29.9 0.002 0.007 0.005 16 2 no 0.119 0 0
1 21 LEU QB 13 no 100.0 92.3 0.050 0.054 0.004 12 2 no 0.107 0 0
1 21 LEU QD 3 no 97.1 100.0 0.192 0.192 0.000 30 7 no 0.000 0 0
1 22 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 23 LEU QB 9 no 100.0 99.6 2.046 2.054 0.008 17 3 no 0.134 0 0
1 23 LEU QD 2 no 97.1 100.0 0.417 0.417 0.000 30 7 no 0.000 0 0
1 26 LYS QD 26 no 48.6 98.1 0.197 0.201 0.004 8 0 no 0.258 0 0
1 26 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 28 8 no 0.000 0 0
1 29 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 30 LEU QD 7 no 48.6 100.0 0.173 0.173 0.000 22 5 no 0.000 0 0
1 32 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 PHE QB 6 no 100.0 99.5 1.981 1.991 0.010 23 6 no 0.165 0 0
1 34 LEU QB 11 no 100.0 98.1 1.975 2.013 0.038 15 2 no 0.270 0 0
1 34 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 32 10 no 0.000 0 0
1 35 GLU QB 46 no 85.7 40.1 0.029 0.073 0.044 5 0 no 0.375 0 0
1 36 GLU QB 25 no 100.0 0.0 0.000 0.035 0.035 8 0 no 0.292 0 0
1 40 GLY QA 40 no 100.0 99.8 0.163 0.163 0.000 6 2 no 0.055 0 0
1 41 GLU QB 22 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.055 0 0
1 42 GLU QB 59 no 100.0 0.0 0.000 0.168 0.168 4 0 no 0.544 0 2
1 45 ARG QB 32 no 100.0 0.0 0.000 0.011 0.011 8 4 no 0.209 0 0
1 46 GLU QB 18 no 100.0 99.4 1.205 1.212 0.007 10 0 no 0.126 0 0
1 46 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLN QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 GLN QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0
1 49 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.061 0 0
1 50 GLY QA 63 no 100.0 100.0 2.300 2.300 0.001 3 0 no 0.045 0 0
1 54 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 55 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ASN QD 55 no 97.1 100.0 2.159 2.159 0.000 4 0 no 0.077 0 0
1 57 GLU QB 36 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.062 0 0
1 57 GLU QG 54 no 65.7 99.3 0.101 0.101 0.001 4 0 no 0.106 0 0
1 58 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 SER QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.096 0 0
1 64 ASP QB 52 no 100.0 100.0 0.065 0.065 0.000 4 0 no 0.006 0 0
1 66 ARG QB 24 no 100.0 99.7 2.874 2.882 0.008 8 0 no 0.146 0 0
1 66 ARG QD 45 no 68.6 98.1 0.067 0.069 0.001 5 0 no 0.090 0 0
1 66 ARG QG 44 no 57.1 98.8 0.043 0.043 0.001 5 0 no 0.081 0 0
1 67 GLU QB 35 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.125 0 0
1 67 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 LEU QB 14 no 100.0 99.2 2.242 2.259 0.017 12 3 no 0.172 0 0
1 68 LEU QD 8 no 97.1 100.0 0.023 0.023 0.000 19 3 no 0.000 0 0
1 70 LYS QG 50 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.205 0 0
1 73 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ILE QG 16 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 75 GLY QA 23 no 88.6 98.4 1.464 1.487 0.023 8 0 no 0.209 0 0
1 76 GLU QB 15 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.024 0 0
1 77 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 26 12 no 0.000 0 0
1 78 HIS QB 12 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.099 0 0
1 79 PRO QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ASP QB 34 no 100.0 99.9 0.411 0.411 0.000 7 0 no 0.083 0 0
1 81 ASP QB 20 no 100.0 0.0 0.000 0.005 0.005 10 4 no 0.102 0 0
1 82 ARG QB 49 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.308 0 0
1 82 ARG QG 31 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.275 0 0
stop_
save_
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