NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
383644 |
1k0s   |
4984 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1k0s
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_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 1.029
_Stereo_assign_list.Total_e_high_states 105.273
_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 4 LEU QD 30 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.018 0 0
1 8 LEU QD 20 no 95.0 100.0 1.800 1.800 0.000 5 1 no 0.059 0 0
1 13 VAL QG 3 no 100.0 99.2 12.246 12.345 0.099 27 1 no 0.217 0 0
1 14 LEU QD 29 no 100.0 99.3 0.584 0.588 0.004 3 1 no 0.083 0 0
1 15 SER QB 39 no 85.0 100.0 0.004 0.004 0.000 1 0 no 0.000 0 0
1 23 LEU QD 6 no 100.0 99.3 11.819 11.897 0.078 23 8 no 0.262 0 0
1 25 PHE QB 38 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 27 VAL QG 17 no 100.0 100.0 1.380 1.380 0.000 6 0 no 0.006 0 0
1 33 VAL QG 28 no 100.0 100.0 2.384 2.384 0.000 3 0 no 0.000 0 0
1 49 VAL QG 27 no 100.0 100.0 0.033 0.033 0.000 3 0 no 0.000 0 0
1 52 VAL QG 5 no 100.0 99.9 6.309 6.318 0.009 24 1 no 0.148 0 0
1 57 GLY QA 32 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.084 0 0
1 62 VAL QG 31 no 100.0 100.0 0.661 0.661 0.000 2 0 no 0.040 0 0
1 63 VAL QG 11 no 100.0 90.8 0.351 0.387 0.036 12 2 no 0.255 0 0
1 65 LEU QD 8 no 100.0 99.7 4.528 4.544 0.015 20 4 no 0.167 0 0
1 69 LEU QD 9 no 100.0 99.5 5.287 5.315 0.027 20 7 no 0.183 0 0
1 70 GLY QA 19 no 100.0 100.0 0.037 0.037 0.000 5 0 no 0.267 0 0
1 83 VAL QG 26 no 100.0 100.0 1.353 1.353 0.000 3 0 no 0.000 0 0
1 88 ASP QB 40 no 5.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 89 VAL QG 10 no 100.0 99.1 13.243 13.368 0.126 14 3 no 0.387 0 0
1 91 VAL QG 2 no 100.0 87.6 2.147 2.452 0.305 30 3 no 0.387 0 0
1 92 GLY QA 15 no 100.0 99.8 0.005 0.005 0.000 7 0 no 0.091 0 0
1 94 LEU QD 23 no 100.0 100.0 1.893 1.893 0.000 4 1 no 0.090 0 0
1 95 VAL QG 1 no 100.0 99.8 16.716 16.744 0.028 31 1 no 0.152 0 0
1 98 VAL QG 7 no 100.0 99.7 8.224 8.249 0.025 22 1 no 0.180 0 0
1 99 LEU QD 14 no 100.0 100.0 0.004 0.004 0.000 7 0 no 0.095 0 0
1 100 GLY QA 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 VAL QG 18 no 40.0 63.2 0.007 0.011 0.004 5 0 no 0.129 0 0
1 102 LEU QD 13 no 100.0 98.3 1.502 1.528 0.026 8 1 no 0.176 0 0
1 106 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 108 GLN QG 36 no 60.0 100.0 0.326 0.326 0.000 1 0 no 0.036 0 0
1 109 LEU QD 21 no 65.0 100.0 0.612 0.612 0.000 4 0 no 0.028 0 0
1 111 LEU QD 35 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 114 VAL QG 25 no 80.0 100.0 2.195 2.195 0.001 3 0 no 0.084 0 0
1 124 GLY QA 24 no 80.0 99.7 0.152 0.153 0.000 3 0 no 0.063 0 0
1 125 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 125 LEU QD 12 no 100.0 99.0 3.624 3.661 0.036 10 1 no 0.278 0 0
1 126 VAL QG 4 no 100.0 93.1 2.657 2.854 0.197 26 3 no 0.400 0 0
1 136 LEU QD 16 no 95.0 99.4 0.753 0.758 0.005 7 1 no 0.114 0 0
1 147 VAL QG 33 no 100.0 99.8 1.406 1.408 0.002 1 0 no 0.080 0 0
stop_
save_
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