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 |
|
|
371038 |
1c7w   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1c7w
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 64
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 6.3
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 17.2
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 15.542
_Stereo_assign_list.Total_e_high_states 22.873
_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 7 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 ILE QG 9 no 100.0 32.2 0.271 0.842 0.572 11 2 yes 0.507 0 1
1 11 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 11 LEU QD 63 no 100.0 100.0 0.017 0.017 0.000 1 0 no 0.130 0 0
1 14 PHE QB 7 no 100.0 0.0 0.000 0.017 0.017 11 0 no 0.129 0 0
1 15 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 15 LYS QD 61 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 VAL QG 12 no 100.0 0.0 0.000 1.811 1.811 10 0 yes 1.052 1 3
1 17 PHE QB 19 no 100.0 0.0 0.000 0.379 0.379 8 0 yes 0.614 0 1
1 18 ASP QB 2 no 100.0 99.8 0.810 0.812 0.002 17 2 no 0.041 0 0
1 20 ASN QB 15 no 100.0 0.0 0.000 0.075 0.075 10 4 no 0.182 0 0
1 20 ASN QD 41 no 100.0 100.0 0.053 0.053 0.000 5 4 no 0.000 0 0
1 21 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 22 ASP QB 45 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.077 0 0
1 23 GLY QA 5 no 100.0 3.9 0.010 0.264 0.254 14 0 no 0.489 0 0
1 24 VAL QG 14 no 100.0 18.5 0.097 0.523 0.427 10 4 yes 1.525 1 2
1 25 ILE QG 8 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0
1 26 ASP QB 18 no 100.0 0.0 0.000 0.006 0.006 9 2 yes 0.670 0 1
1 27 PHE QB 33 no 100.0 0.0 0.000 1.121 1.121 6 0 yes 1.036 1 1
1 28 ASP QB 40 no 100.0 0.0 0.000 0.032 0.032 5 0 no 0.161 0 0
1 29 GLU QG 23 no 100.0 0.0 0.000 0.014 0.014 7 0 no 0.117 0 0
1 30 PHE QB 11 no 100.0 0.0 0.000 0.007 0.007 10 0 no 0.068 0 0
1 32 PHE QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ILE QG 44 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.038 0 0
1 34 MET QB 39 no 100.0 0.0 0.000 0.095 0.095 5 0 no 0.280 0 0
1 34 MET QG 47 no 100.0 0.0 0.000 0.001 0.001 3 0 no 0.037 0 0
1 35 GLN QE 35 no 100.0 35.0 0.093 0.267 0.174 6 2 no 0.417 0 0
1 36 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLY QA 43 no 100.0 1.0 0.000 0.017 0.017 4 0 no 0.130 0 0
1 39 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 39 GLU QG 54 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.062 0 0
1 40 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LEU QD 52 no 100.0 100.0 0.578 0.578 0.000 2 0 no 0.000 0 0
1 44 ASP QB 42 no 100.0 0.0 0.000 0.059 0.059 4 0 no 0.225 0 0
1 46 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 47 VAL QG 3 yes 100.0 14.6 0.750 5.145 4.395 15 2 yes 1.468 1 4
1 49 GLU QG 59 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 51 MET QB 22 yes 100.0 100.0 0.953 0.953 0.000 7 0 no 0.000 0 0
1 51 MET QG 46 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 53 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.006 0 0
1 53 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 55 ASP QB 17 no 100.0 0.0 0.000 0.023 0.023 9 0 no 0.140 0 0
1 56 GLU QG 31 no 100.0 0.0 0.000 0.014 0.014 6 0 no 0.107 0 0
1 57 ASP QB 30 no 100.0 0.0 0.000 0.023 0.023 6 0 no 0.127 0 0
1 58 GLY QA 29 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.029 0 0
1 59 ASN QB 21 no 100.0 0.0 0.000 0.050 0.050 8 4 no 0.203 0 0
1 59 ASN QD 25 no 100.0 29.4 0.174 0.592 0.418 7 7 yes 0.762 0 3
1 60 GLY QA 34 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 61 VAL QG 1 no 100.0 19.7 0.899 4.570 3.670 18 7 yes 1.520 1 3
1 62 ILE QG 37 no 100.0 0.0 0.000 0.010 0.010 5 0 no 0.098 0 0
1 63 ASP QB 4 no 100.0 0.0 0.000 0.107 0.107 15 7 no 0.185 0 0
1 64 ILE QG 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 PRO QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 PRO QD 13 no 100.0 0.0 0.000 0.021 0.021 10 4 no 0.103 0 0
1 66 GLU QB 36 no 100.0 0.0 0.000 0.002 0.002 5 0 no 0.045 0 0
1 66 GLU QG 10 no 100.0 0.0 0.000 0.007 0.007 10 0 no 0.066 0 0
1 67 PHE QB 6 no 100.0 0.0 0.000 0.295 0.295 12 0 no 0.399 0 0
1 68 MET QB 16 no 100.0 97.8 1.597 1.633 0.036 9 0 no 0.133 0 0
1 68 MET QG 20 no 100.0 0.0 0.000 0.479 0.479 8 1 yes 0.690 0 1
1 69 ASP QB 27 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.067 0 0
1 70 LEU QD 26 yes 100.0 48.8 0.867 1.775 0.908 6 0 yes 0.743 0 1
1 71 ILE QG 49 yes 100.0 98.8 0.161 0.163 0.002 3 1 no 0.044 0 0
1 73 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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