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 |
|
|
589919 |
2n17   |
18896 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n17
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 62
_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 10
_Stereo_assign_list.Total_e_low_states 1.366
_Stereo_assign_list.Total_e_high_states 40.037
_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 18 CYS QB 17 no 70.0 13.2 0.009 0.066 0.058 6 0 no 0.255 0 0
1 19 GLN QB 33 no 100.0 97.1 3.155 3.248 0.093 4 1 no 0.278 0 0
1 19 GLN QE 56 no 100.0 100.0 0.011 0.011 0.000 2 2 no 0.178 0 0
1 19 GLN QG 18 no 100.0 95.1 0.403 0.423 0.021 6 1 no 0.178 0 0
1 20 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LEU QD 35 no 100.0 95.8 0.129 0.135 0.006 4 2 no 0.147 0 0
1 21 PHE QB 45 no 90.0 97.6 0.428 0.438 0.011 3 2 no 0.224 0 0
1 22 CYS QB 43 no 100.0 99.9 0.889 0.891 0.001 3 1 no 0.078 0 0
1 23 PRO QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 PRO QD 15 no 100.0 99.7 1.322 1.326 0.003 7 3 no 0.084 0 0
1 23 PRO QG 55 no 100.0 100.0 0.000 0.000 0.000 2 2 no 0.059 0 0
1 24 MET QB 39 no 80.0 98.0 0.063 0.064 0.001 3 0 no 0.082 0 0
1 24 MET QG 38 no 40.0 100.0 0.094 0.094 0.000 3 0 no 0.000 0 0
1 26 TYR QB 31 no 20.0 9.4 0.012 0.132 0.120 4 0 no 0.400 0 0
1 30 CYS QB 30 no 100.0 99.7 1.291 1.295 0.004 4 0 no 0.096 0 0
1 33 ASP QB 29 no 20.0 75.2 0.032 0.043 0.011 4 0 no 0.246 0 0
1 34 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 VAL QG 12 no 100.0 98.0 1.516 1.547 0.031 8 2 no 0.204 0 0
1 37 GLN QB 11 no 20.0 65.7 0.064 0.098 0.033 8 2 no 0.261 0 0
1 37 GLN QE 16 no 100.0 80.7 0.264 0.328 0.063 7 4 no 0.261 0 0
1 37 GLN QG 14 no 100.0 57.0 0.076 0.133 0.057 7 0 no 0.248 0 0
1 38 ARG QB 9 no 80.0 9.7 0.001 0.008 0.007 8 0 no 0.106 0 0
1 38 ARG QG 27 no 100.0 54.5 0.024 0.044 0.020 4 0 no 0.298 0 0
1 40 PHE QB 8 no 100.0 87.6 0.144 0.165 0.020 9 2 no 0.167 0 0
1 41 SER QB 52 no 90.0 99.7 0.097 0.098 0.000 2 0 no 0.052 0 0
1 42 ASN QB 42 no 60.0 88.6 0.289 0.327 0.037 3 1 no 0.309 0 0
1 42 ASN QD 7 no 100.0 99.9 4.198 4.203 0.006 10 1 no 0.141 0 0
1 44 CYS QB 61 no 100.0 100.0 0.435 0.435 0.000 1 0 no 0.000 0 0
1 46 LEU QB 22 no 100.0 100.0 0.034 0.034 0.000 5 1 no 0.240 0 0
1 46 LEU QD 1 no 100.0 98.7 2.971 3.009 0.038 26 8 no 0.206 0 0
1 47 LYS QB 26 no 80.0 38.3 0.061 0.159 0.098 4 0 no 0.387 0 0
1 47 LYS QD 51 no 80.0 96.4 0.132 0.137 0.005 2 0 no 0.122 0 0
1 47 LYS QE 60 no 90.0 97.3 0.344 0.354 0.010 1 0 no 0.205 0 0
1 47 LYS QG 41 no 60.0 94.1 0.297 0.316 0.019 3 1 no 0.296 0 0
1 48 VAL QG 4 no 100.0 99.6 2.403 2.414 0.011 12 1 no 0.142 0 0
1 49 TYR QB 10 no 100.0 98.9 0.641 0.648 0.007 8 2 no 0.129 0 0
1 50 ASN QB 20 no 100.0 73.7 0.049 0.067 0.018 6 2 no 0.304 0 0
1 50 ASN QD 2 no 90.0 83.0 0.450 0.542 0.092 15 7 no 0.323 0 0
1 51 CYS QB 25 no 100.0 99.2 0.038 0.038 0.000 4 0 no 0.185 0 0
1 52 TRP QB 6 no 100.0 82.4 0.798 0.969 0.171 11 3 no 0.328 0 0
1 53 ASN QB 44 no 100.0 100.0 0.020 0.020 0.000 3 2 no 0.167 0 0
1 53 ASN QD 3 no 100.0 89.8 0.813 0.906 0.093 13 5 no 0.241 0 0
1 54 PRO QD 19 no 100.0 89.4 0.175 0.196 0.021 6 2 no 0.162 0 0
1 54 PRO QG 34 no 100.0 96.9 0.032 0.033 0.001 4 2 no 0.198 0 0
1 55 ASP QB 24 no 80.0 100.0 0.043 0.043 0.000 4 0 no 0.000 0 0
1 56 ASN QB 32 no 60.0 20.9 0.003 0.013 0.010 4 1 no 0.122 0 0
1 56 ASN QD 40 no 100.0 100.0 0.005 0.005 0.000 3 1 no 0.118 0 0
1 57 PRO QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 TYR QB 13 no 100.0 99.8 4.581 4.591 0.010 7 0 no 0.123 0 0
1 59 LYS QB 49 no 100.0 98.3 0.202 0.205 0.004 2 0 no 0.080 0 0
1 60 GLU QB 59 no 10.0 97.8 0.016 0.016 0.000 1 0 no 0.053 0 0
1 60 GLU QG 48 no 100.0 96.1 0.297 0.309 0.012 2 0 no 0.279 0 0
1 61 VAL QG 5 no 100.0 100.0 5.603 5.606 0.003 11 0 no 0.106 0 0
1 62 LYS QB 47 no 100.0 97.6 2.037 2.087 0.050 2 0 no 0.274 0 0
1 63 VAL QG 37 no 60.0 58.2 0.061 0.104 0.044 3 0 no 0.221 0 0
1 64 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 GLU QB 58 no 100.0 97.3 0.657 0.675 0.018 1 0 no 0.220 0 0
1 65 GLU QG 57 no 50.0 98.7 0.786 0.796 0.010 1 0 no 0.171 0 0
1 66 CYS QB 36 no 100.0 89.3 0.174 0.195 0.021 3 0 no 0.187 0 0
1 67 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ASN QB 21 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 70 ASN QD 62 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
stop_
save_
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