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 |
|
|
580541 |
2mo2   |
19917 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mo2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 22.5
_Stereo_assign_list.Deassign_count 24
_Stereo_assign_list.Deassign_percentage 60.0
_Stereo_assign_list.Model_count 11
_Stereo_assign_list.Total_e_low_states 698.266
_Stereo_assign_list.Total_e_high_states 904.645
_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 DC Q2' 2 no 100.0 12.7 6.751 52.976 46.225 15 4 yes 4.799 76 124
1 1 DC Q4 40 no 100.0 99.6 3.087 3.100 0.012 1 0 no 0.192 0 0
1 2 DG Q2' 6 yes 100.0 7.0 5.515 78.658 73.143 14 6 yes 4.951 76 84
1 2 DG Q2 39 no 100.0 99.6 3.156 3.168 0.012 1 0 no 0.138 0 0
1 3 DC Q2' 8 yes 100.0 12.4 8.712 70.107 61.395 13 3 yes 4.032 66 99
1 3 DC Q4 38 no 100.0 99.8 3.097 3.104 0.007 1 0 no 0.124 0 0
1 4 DG Q2' 14 no 100.0 27.7 6.097 22.010 15.913 11 1 yes 2.907 41 87
1 5 DA Q2' 18 no 100.0 23.0 1.711 7.441 5.731 8 0 yes 1.794 21 44
1 5 DA Q6 37 no 100.0 99.9 2.752 2.756 0.004 1 0 no 0.095 0 0
1 6 DA Q2' 10 yes 100.0 53.2 17.614 33.109 15.495 12 1 yes 2.647 52 74
1 6 DA Q6 36 no 100.0 99.7 2.862 2.872 0.010 1 0 no 0.206 0 0
1 7 DT Q2' 4 yes 100.0 29.7 12.218 41.121 28.902 14 2 yes 2.722 72 117
1 8 DT Q2' 20 no 63.6 0.6 0.266 43.577 43.311 8 1 yes 6.295 22 40
1 10 DG Q2' 16 no 100.0 12.3 2.211 18.031 15.820 10 2 yes 2.961 42 62
1 10 DG Q2 35 no 100.0 99.7 3.156 3.164 0.008 1 0 no 0.129 0 0
1 10 DG Q5' 24 no 100.0 18.8 0.928 4.930 4.001 2 0 yes 1.608 22 22
1 11 DC Q2' 12 no 100.0 25.8 12.159 47.067 34.908 12 2 yes 3.201 77 105
1 11 DC Q4 34 no 100.0 99.8 2.946 2.952 0.007 1 0 no 0.140 0 0
1 12 DG Q2' 22 no 100.0 57.6 5.196 9.015 3.818 7 0 yes 1.408 11 44
1 12 DG Q2 33 no 100.0 99.7 3.119 3.128 0.009 1 0 no 0.116 0 0
2 1 DC Q2' 1 no 100.0 12.4 6.085 48.965 42.879 15 4 yes 4.756 76 126
2 1 DC Q4 32 no 100.0 99.5 3.107 3.122 0.015 1 0 no 0.173 0 0
2 2 DG Q2' 5 yes 100.0 6.2 4.987 79.832 74.845 14 6 yes 4.974 76 82
2 2 DG Q2 31 no 100.0 99.7 3.007 3.015 0.008 1 0 no 0.145 0 0
2 3 DC Q2' 7 yes 100.0 11.8 8.650 73.518 64.868 13 3 yes 4.009 66 99
2 3 DC Q4 30 no 100.0 99.8 3.034 3.039 0.005 1 0 no 0.133 0 0
2 4 DG Q2' 13 no 100.0 28.0 6.143 21.906 15.763 11 1 yes 2.850 42 87
2 5 DA Q2' 17 no 100.0 22.9 1.731 7.541 5.810 8 0 yes 1.831 20 44
2 5 DA Q6 29 no 100.0 99.9 2.736 2.738 0.002 1 0 no 0.111 0 0
2 6 DA Q2' 9 yes 100.0 53.8 17.848 33.159 15.310 12 1 yes 2.579 53 71
2 6 DA Q6 28 no 100.0 99.7 2.857 2.865 0.007 1 0 no 0.140 0 0
2 7 DT Q2' 3 yes 100.0 30.2 12.283 40.716 28.433 14 2 yes 3.719 73 117
2 8 DT Q2' 19 yes 90.9 1.3 0.545 43.406 42.862 8 1 yes 5.346 33 44
2 10 DG Q2' 15 no 100.0 12.2 2.203 18.092 15.889 10 2 yes 2.934 39 69
2 10 DG Q2 27 no 100.0 99.7 3.150 3.158 0.008 1 0 no 0.129 0 0
2 10 DG Q5' 23 no 100.0 18.9 0.925 4.895 3.970 2 0 yes 1.590 22 22
2 11 DC Q2' 11 no 100.0 25.8 12.095 46.815 34.719 12 2 yes 3.159 77 101
2 11 DC Q4 26 no 100.0 99.8 2.993 2.999 0.006 1 0 no 0.123 0 0
2 12 DG Q2' 21 no 100.0 56.5 5.347 9.470 4.122 7 0 yes 1.447 14 45
2 12 DG Q2 25 no 100.0 99.7 3.099 3.109 0.009 1 0 no 0.154 0 0
stop_
save_
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