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 |
|
|
578772 |
2m6w   |
19159 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m6w
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 55
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 3.6
_Stereo_assign_list.Model_count 8
_Stereo_assign_list.Total_e_low_states 1.794
_Stereo_assign_list.Total_e_high_states 43.760
_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 DG Q2' 3 no 50.0 99.0 0.166 0.168 0.002 23 5 no 0.054 0 0
1 1 DG Q2 7 no 100.0 97.9 1.402 1.432 0.030 19 7 no 0.158 0 0
1 1 DG Q5' 41 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 2 DG Q2' 14 no 87.5 52.9 0.047 0.088 0.042 14 4 no 0.525 0 1
1 2 DG Q2 55 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 2 DG Q5' 46 no 100.0 100.0 0.052 0.052 0.000 5 1 no 0.000 0 0
1 3 DG Q2' 43 no 87.5 61.1 0.023 0.038 0.015 6 0 no 0.365 0 0
1 3 DG Q2 1 no 100.0 99.8 4.529 4.539 0.010 25 5 no 0.104 0 0
1 3 DG Q5' 54 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 DG Q2' 26 no 100.0 99.5 3.253 3.269 0.016 10 0 no 0.106 0 0
1 4 DG Q2 53 no 100.0 100.0 0.293 0.293 0.000 2 0 no 0.000 0 0
1 5 DT Q2' 31 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 5 DT Q5' 42 no 100.0 100.0 0.000 0.000 0.000 7 2 no 0.028 0 0
1 6 DT Q2' 20 no 100.0 83.6 0.019 0.023 0.004 13 3 no 0.234 0 0
1 6 DT Q5' 33 no 62.5 71.0 0.021 0.030 0.009 9 3 no 0.150 0 0
1 7 DG Q2' 28 no 100.0 95.9 0.079 0.082 0.003 10 2 no 0.103 0 0
1 7 DG Q2 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 DG Q5' 37 no 62.5 97.4 0.147 0.150 0.004 8 2 no 0.084 0 0
1 8 DG Q2' 11 no 75.0 85.1 1.585 1.863 0.278 14 1 no 0.978 0 2
1 9 DG Q2' 21 no 100.0 100.0 0.073 0.073 0.000 12 0 no 0.006 0 0
1 9 DG Q2 8 no 100.0 85.0 1.272 1.497 0.225 17 1 no 0.978 0 2
1 10 DG Q2' 16 no 100.0 77.8 2.314 2.974 0.659 13 0 yes 0.887 0 8
1 10 DG Q2 49 no 100.0 100.0 1.091 1.091 0.000 4 0 no 0.000 0 0
1 11 DT Q2' 15 no 100.0 99.0 1.766 1.785 0.018 13 0 no 0.135 0 0
1 11 DT Q5' 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 DT Q2' 12 no 100.0 100.0 0.229 0.229 0.000 14 2 no 0.000 0 0
1 12 DT Q5' 18 no 100.0 99.6 1.659 1.665 0.006 13 2 no 0.094 0 0
1 13 DT Q2' 2 no 100.0 90.8 3.625 3.994 0.369 24 4 yes 0.976 0 4
1 13 DT Q5' 40 no 100.0 96.9 0.261 0.269 0.008 7 1 no 0.222 0 0
1 14 DT Q2' 27 no 100.0 99.8 0.160 0.160 0.000 10 2 no 0.038 0 0
1 14 DT Q5' 29 no 100.0 99.6 0.266 0.267 0.001 10 3 no 0.058 0 0
1 15 DG Q2' 10 no 100.0 99.9 2.878 2.881 0.003 15 3 no 0.086 0 0
1 15 DG Q2 44 no 100.0 98.0 0.192 0.196 0.004 5 0 no 0.063 0 0
1 15 DG Q5' 45 no 25.0 81.7 0.000 0.000 0.000 5 1 no 0.011 0 0
1 16 DG Q2' 13 no 100.0 100.0 0.081 0.081 0.000 14 3 no 0.000 0 0
1 16 DG Q2 6 no 100.0 99.1 1.518 1.532 0.014 20 4 no 0.128 0 0
1 17 DG Q2' 9 no 100.0 99.9 1.151 1.152 0.001 15 1 no 0.034 0 0
1 17 DG Q2 5 no 100.0 98.6 1.026 1.041 0.015 21 5 no 0.143 0 0
1 17 DG Q5' 36 no 100.0 99.3 0.289 0.291 0.002 8 2 no 0.091 0 0
1 18 DG Q2' 17 no 100.0 99.7 1.447 1.452 0.005 13 2 no 0.101 0 0
1 18 DG Q5' 39 no 100.0 99.0 0.082 0.083 0.001 7 1 no 0.081 0 0
1 19 DA Q2' 38 no 100.0 90.9 0.025 0.027 0.002 7 0 no 0.213 0 0
1 19 DA Q5' 35 no 100.0 98.6 0.276 0.280 0.004 8 1 no 0.086 0 0
1 20 DA Q2' 23 no 100.0 98.7 0.304 0.308 0.004 12 3 no 0.084 0 0
1 20 DA Q5' 32 no 62.5 94.6 0.042 0.045 0.002 9 3 no 0.133 0 0
1 21 DG Q2' 22 no 100.0 100.0 0.516 0.516 0.000 12 1 no 0.024 0 0
1 21 DG Q2 48 no 100.0 100.0 0.310 0.310 0.000 4 0 no 0.000 0 0
1 21 DG Q5' 47 no 100.0 32.7 0.003 0.011 0.007 4 0 no 0.100 0 0
1 22 DG Q2' 24 no 100.0 100.0 2.082 2.082 0.000 11 1 no 0.022 0 0
1 22 DG Q2 30 no 100.0 98.8 1.017 1.029 0.012 9 0 no 0.104 0 0
1 23 DG Q2' 19 no 100.0 99.3 0.981 0.988 0.007 13 3 no 0.108 0 0
1 23 DG Q2 4 no 100.0 99.3 1.335 1.345 0.010 21 5 no 0.112 0 0
1 23 DG Q5' 34 no 37.5 100.0 0.037 0.037 0.000 9 4 no 0.006 0 0
1 24 DG Q2' 25 no 100.0 99.9 0.630 0.631 0.001 10 0 no 0.032 0 0
1 24 DG Q5' 50 no 50.0 100.0 1.408 1.409 0.000 2 0 no 0.044 0 0
stop_
save_
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