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 |
|
|
433332 |
2juf   |
15509 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2juf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 70
_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 20
_Stereo_assign_list.Total_e_low_states 0.619
_Stereo_assign_list.Total_e_high_states 129.728
_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 14 TYR QB 45 no 100.0 99.6 1.246 1.251 0.005 6 0 no 0.159 0 0
1 15 GLY QA 6 no 100.0 99.8 4.628 4.636 0.008 22 10 no 0.170 0 0
1 16 GLU QB 35 no 100.0 99.7 2.100 2.107 0.007 10 2 no 0.163 0 0
1 17 TYR QB 30 no 100.0 100.0 0.060 0.060 0.000 11 2 no 0.000 0 0
1 18 VAL QG 4 no 100.0 100.0 6.722 6.722 0.000 32 8 no 0.000 0 0
1 19 GLN QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 GLN QE 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLN QB 32 no 100.0 99.8 0.377 0.378 0.001 10 0 no 0.103 0 0
1 20 GLN QE 36 no 100.0 99.7 0.448 0.449 0.001 9 0 no 0.066 0 0
1 22 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 23 GLN QB 49 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.007 0 0
1 23 GLN QE 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLN QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 PRO QD 24 no 100.0 98.1 0.344 0.350 0.006 12 2 no 0.165 0 0
1 25 GLY QA 42 no 100.0 99.9 3.149 3.153 0.004 7 1 no 0.130 0 0
1 26 MET QG 15 no 100.0 99.9 1.230 1.231 0.001 16 2 no 0.062 0 0
1 27 ARG QD 48 no 0.0 0.0 0.000 0.021 0.021 6 4 no 0.280 0 0
1 28 VAL QG 9 no 100.0 0.0 0.000 0.001 0.001 20 6 no 0.094 0 0
1 29 ARG QB 31 no 95.0 99.8 0.348 0.349 0.001 11 3 no 0.074 0 0
1 31 LEU QD 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 ASP QB 39 no 100.0 94.4 0.275 0.292 0.016 8 0 no 0.219 0 0
1 34 TYR QB 10 no 100.0 99.3 1.153 1.161 0.008 18 2 no 0.117 0 0
1 35 GLU QG 21 no 100.0 94.8 0.337 0.355 0.018 13 0 no 0.228 0 0
1 36 GLU QB 37 no 100.0 98.4 1.855 1.884 0.029 9 1 no 0.269 0 0
1 36 GLU QG 19 no 70.0 100.0 0.131 0.131 0.000 15 3 no 0.023 0 0
1 37 ILE QG 11 no 100.0 99.7 2.866 2.876 0.010 18 7 no 0.163 0 0
1 38 SER QB 58 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.225 0 0
1 40 GLY QA 27 no 100.0 100.0 1.015 1.015 0.000 11 0 no 0.045 0 0
1 42 GLU QB 23 no 100.0 100.0 1.580 1.581 0.000 13 2 no 0.066 0 0
1 42 GLU QG 14 no 100.0 99.1 0.841 0.848 0.007 16 1 no 0.214 0 0
1 43 GLY QA 5 no 100.0 95.8 1.354 1.414 0.060 24 8 no 0.362 0 0
1 44 GLU QB 12 no 100.0 99.7 1.445 1.449 0.005 17 3 no 0.130 0 0
1 45 PHE QB 22 no 100.0 99.8 1.064 1.066 0.002 13 2 no 0.122 0 0
1 46 ARG QD 57 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.097 0 0
1 47 GLN QE 8 no 100.0 98.7 4.063 4.115 0.051 20 4 no 0.259 0 0
1 48 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 49 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ASN QD 43 no 100.0 99.3 1.325 1.333 0.009 7 2 no 0.203 0 0
1 50 ASN QB 52 no 90.0 99.8 0.191 0.191 0.000 5 3 no 0.077 0 0
1 50 ASN QD 47 no 100.0 0.0 0.000 0.005 0.005 6 2 no 0.148 0 0
1 51 GLY QA 61 no 70.0 98.8 0.025 0.025 0.000 4 1 no 0.077 0 0
1 52 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 PRO QB 51 no 100.0 99.8 0.753 0.754 0.001 5 0 no 0.088 0 0
1 53 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 PRO QG 53 no 100.0 99.9 3.099 3.102 0.003 5 4 no 0.088 0 0
1 54 PRO QB 64 no 100.0 99.8 1.195 1.198 0.003 3 1 no 0.088 0 0
1 54 PRO QD 16 no 100.0 99.3 4.027 4.056 0.030 16 4 no 0.276 0 0
1 55 VAL QG 2 no 100.0 99.8 26.572 26.634 0.062 46 17 no 0.307 0 0
1 56 GLN QB 34 no 100.0 99.3 3.142 3.164 0.022 10 2 no 0.300 0 0
1 56 GLN QE 18 no 100.0 97.5 0.325 0.333 0.008 15 2 no 0.168 0 0
1 56 GLN QG 29 no 100.0 99.2 0.148 0.149 0.001 11 2 no 0.109 0 0
1 57 VAL QG 1 no 100.0 99.5 16.487 16.571 0.084 60 18 no 0.362 0 0
1 58 PHE QB 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 60 GLN QB 28 no 100.0 100.0 1.110 1.110 0.000 11 2 no 0.007 0 0
1 60 GLN QE 46 no 100.0 97.0 1.289 1.329 0.040 6 1 no 0.779 0 1
1 61 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLY QA 40 no 100.0 97.9 1.012 1.034 0.022 8 1 no 0.245 0 0
1 64 ARG QB 20 no 100.0 100.0 1.617 1.617 0.000 15 5 no 0.000 0 0
1 64 ARG QD 25 no 100.0 0.0 0.000 0.005 0.005 12 4 no 0.131 0 0
1 66 TYR QB 13 no 100.0 99.8 1.136 1.138 0.003 17 5 no 0.109 0 0
1 67 TRP QB 41 no 100.0 100.0 0.037 0.037 0.000 7 1 no 0.000 0 0
1 68 VAL QG 3 no 100.0 99.9 19.584 19.602 0.017 43 11 no 0.256 0 0
1 69 HIS QB 26 no 100.0 99.9 2.157 2.158 0.001 11 0 no 0.094 0 0
1 70 TRP QB 7 no 100.0 100.0 3.088 3.089 0.001 21 8 no 0.098 0 0
1 71 HIS QB 65 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.109 0 0
1 72 MET QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.068 0 0
1 72 MET QG 50 no 40.0 98.1 0.047 0.048 0.001 5 0 no 0.133 0 0
1 74 GLU QG 33 no 55.0 98.4 0.354 0.359 0.006 10 2 no 0.231 0 0
1 75 ILE QG 17 no 100.0 99.8 1.762 1.766 0.004 15 1 no 0.231 0 0
1 77 GLY QA 63 no 100.0 0.0 0.000 0.016 0.016 4 4 no 0.280 0 0
stop_
save_
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