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 |
|
|
646503 |
6kvb   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6kvb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 63
_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 0.066
_Stereo_assign_list.Total_e_high_states 44.772
_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 1 DT Q2' 16 no 100.0 99.8 0.622 0.624 0.001 10 0 no 0.090 0 0
1 2 DG Q2' 15 no 100.0 96.9 0.347 0.358 0.011 10 0 no 0.174 0 0
1 2 DG Q2 63 no 100.0 100.0 1.246 1.246 0.000 1 0 no 0.000 0 0
1 2 DG Q5' 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 DG Q2' 7 no 100.0 98.7 0.480 0.487 0.007 12 0 no 0.131 0 0
1 3 DG Q2 62 no 100.0 100.0 0.546 0.546 0.000 1 0 no 0.000 0 0
1 3 DG Q5' 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 4 DT Q2' 28 no 100.0 99.9 0.761 0.762 0.001 8 0 no 0.082 0 0
1 5 DG Q2' 9 no 100.0 100.0 1.061 1.061 0.000 11 0 no 0.000 0 0
1 5 DG Q2 61 no 100.0 100.0 0.622 0.622 0.000 1 0 no 0.000 0 0
1 5 DG Q5' 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 6 DG Q2' 27 no 100.0 100.0 0.682 0.682 0.000 8 0 no 0.000 0 0
1 6 DG Q2 60 no 100.0 100.0 1.754 1.754 0.000 1 0 no 0.000 0 0
1 6 DG Q5' 40 no 90.0 100.0 0.137 0.137 0.000 4 0 no 0.016 0 0
1 7 DT Q2' 6 no 100.0 99.3 1.100 1.108 0.008 12 0 no 0.193 0 0
1 7 DT Q5' 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 8 DG Q2' 26 no 100.0 100.0 1.139 1.139 0.000 8 0 no 0.016 0 0
1 8 DG Q2 59 no 100.0 100.0 1.976 1.976 0.000 1 0 no 0.000 0 0
1 8 DG Q5' 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 9 DG Q2' 25 no 100.0 100.0 0.534 0.534 0.000 8 0 no 0.000 0 0
1 9 DG Q2 58 no 100.0 100.0 1.286 1.287 0.000 1 0 no 0.020 0 0
1 9 DG Q5' 39 no 60.0 99.4 0.117 0.117 0.001 4 0 no 0.040 0 0
1 10 DT Q2' 5 no 100.0 99.9 0.852 0.852 0.001 12 0 no 0.082 0 0
1 10 DT Q5' 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 DG Q2' 14 no 100.0 100.0 1.186 1.187 0.000 10 0 no 0.035 0 0
1 11 DG Q2 57 no 100.0 100.0 0.990 0.990 0.000 1 0 no 0.007 0 0
1 11 DG Q5' 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 12 DG Q2' 13 no 100.0 97.0 0.399 0.411 0.012 10 0 no 0.171 0 0
1 12 DG Q2 56 no 100.0 100.0 1.721 1.721 0.000 1 0 no 0.000 0 0
1 12 DG Q5' 38 no 90.0 99.9 0.114 0.114 0.000 4 0 no 0.030 0 0
1 13 DT Q2' 24 no 100.0 99.9 0.760 0.761 0.000 8 0 no 0.055 0 0
1 14 DT Q2' 12 no 100.0 99.9 0.865 0.866 0.000 10 0 no 0.059 0 0
1 15 DG Q2' 4 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.056 0 0
1 15 DG Q2 55 no 100.0 100.0 2.145 2.145 0.000 1 0 no 0.000 0 0
1 15 DG Q5' 37 no 60.0 99.6 0.104 0.105 0.000 4 0 no 0.029 0 0
1 16 DT Q2' 23 no 100.0 100.0 0.727 0.727 0.000 8 0 no 0.000 0 0
1 17 DG Q2' 3 no 100.0 100.0 1.003 1.003 0.000 12 0 no 0.027 0 0
1 17 DG Q2 54 no 100.0 100.0 1.863 1.863 0.000 1 0 no 0.000 0 0
1 17 DG Q5' 36 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 18 DG Q2' 22 no 100.0 100.0 0.654 0.654 0.000 8 0 no 0.000 0 0
1 18 DG Q2 53 no 100.0 100.0 1.537 1.537 0.000 1 0 no 0.000 0 0
1 18 DG Q5' 35 no 70.0 99.6 0.176 0.176 0.001 4 0 no 0.048 0 0
1 19 DT Q2' 2 no 100.0 98.8 0.930 0.941 0.011 12 0 no 0.199 0 0
1 19 DT Q5' 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 20 DG Q2' 11 no 100.0 100.0 1.192 1.192 0.000 10 0 no 0.019 0 0
1 20 DG Q2 52 no 100.0 100.0 1.212 1.212 0.000 1 0 no 0.000 0 0
1 20 DG Q5' 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 DG Q2' 21 no 100.0 100.0 0.471 0.471 0.000 8 0 no 0.000 0 0
1 21 DG Q2 51 no 100.0 100.0 1.163 1.163 0.000 1 0 no 0.000 0 0
1 21 DG Q5' 34 no 60.0 99.7 0.058 0.058 0.000 4 0 no 0.024 0 0
1 22 DT Q2' 1 no 100.0 99.9 0.648 0.649 0.000 12 0 no 0.050 0 0
1 22 DT Q5' 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 23 DG Q2' 10 no 100.0 100.0 1.088 1.088 0.000 10 0 no 0.009 0 0
1 23 DG Q2 50 no 100.0 100.0 2.350 2.350 0.000 1 0 no 0.008 0 0
1 23 DG Q5' 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.038 0 0
1 24 DG Q2' 8 no 100.0 100.0 0.693 0.693 0.000 11 0 no 0.042 0 0
1 24 DG Q2 49 no 100.0 100.0 1.718 1.718 0.000 1 0 no 0.000 0 0
1 24 DG Q5' 33 no 40.0 99.2 0.074 0.075 0.001 4 0 no 0.043 0 0
1 25 DT Q2' 17 no 100.0 99.6 0.728 0.731 0.003 9 0 no 0.126 0 0
1 26 DT Q2' 20 no 100.0 99.4 0.745 0.749 0.004 8 0 no 0.194 0 0
1 27 DG Q2' 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 27 DG Q2 48 no 100.0 100.0 1.498 1.498 0.000 1 0 no 0.007 0 0
1 28 DT Q2' 18 no 100.0 100.0 0.629 0.629 0.000 8 0 no 0.004 0 0
stop_
save_
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