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 |
|
|
480759 |
2kyh   |
16957 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kyh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 36
_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 0.420
_Stereo_assign_list.Total_e_high_states 80.358
_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 11 VAL QG 24 no 95.0 99.6 1.826 1.834 0.008 3 0 no 0.397 0 0
1 17 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 23 VAL QG 5 no 100.0 96.1 4.031 4.194 0.164 9 0 no 0.489 0 0
1 27 VAL QG 15 no 100.0 99.1 3.927 3.961 0.034 6 0 no 0.286 0 0
1 33 LEU QD 36 no 40.0 97.8 0.087 0.089 0.002 1 1 no 0.198 0 0
1 35 VAL QG 14 no 100.0 99.6 2.189 2.197 0.008 6 0 no 0.277 0 0
1 37 VAL QG 11 no 100.0 99.2 0.699 0.704 0.006 7 2 no 0.294 0 0
1 38 VAL QG 20 no 90.0 98.8 1.764 1.785 0.021 4 0 no 0.337 0 0
1 39 VAL QG 13 no 100.0 100.0 4.928 4.928 0.000 6 0 no 0.008 0 0
1 40 VAL QG 21 no 100.0 100.0 1.667 1.667 0.000 4 1 no 0.000 0 0
1 46 LEU QD 10 no 100.0 99.9 1.854 1.856 0.002 7 1 no 0.110 0 0
1 51 LEU QD 9 no 30.0 50.0 0.016 0.032 0.016 7 0 no 0.459 0 0
1 52 VAL QG 23 no 100.0 100.0 2.009 2.009 0.000 3 0 no 0.047 0 0
1 54 LEU QD 6 no 100.0 99.9 3.741 3.744 0.003 8 2 no 0.160 0 0
1 57 VAL QG 19 no 100.0 100.0 1.393 1.393 0.000 4 0 no 0.000 0 0
1 59 LEU QD 32 no 60.0 97.1 0.180 0.185 0.005 1 0 no 0.214 0 0
1 61 LEU QD 35 no 20.0 58.5 0.003 0.005 0.002 1 1 no 0.198 0 0
1 62 VAL QG 3 no 100.0 99.4 2.467 2.482 0.015 12 3 no 0.419 0 0
1 65 LEU QD 8 no 100.0 99.7 2.677 2.684 0.007 7 0 no 0.207 0 0
1 83 VAL QG 4 no 100.0 99.0 3.038 3.068 0.030 9 0 no 0.405 0 0
1 87 LEU QD 7 no 100.0 98.7 0.583 0.590 0.008 7 0 no 0.240 0 0
1 93 LEU QD 1 no 100.0 99.6 8.893 8.926 0.033 18 3 no 0.419 0 0
1 94 VAL QG 12 no 100.0 100.0 3.958 3.958 0.000 6 0 no 0.000 0 0
1 98 LEU QD 31 no 100.0 99.8 2.174 2.177 0.004 1 0 no 0.167 0 0
1 99 LEU QD 28 no 40.0 96.2 0.029 0.031 0.001 2 0 no 0.118 0 0
1 101 LEU QD 30 no 10.0 67.5 0.027 0.040 0.013 1 0 no 0.494 0 0
1 106 LEU QD 17 no 85.0 99.7 3.591 3.600 0.009 5 0 no 0.230 0 0
1 109 LEU QD 34 no 75.0 98.8 0.163 0.165 0.002 1 1 no 0.145 0 0
1 111 LEU QD 25 no 95.0 99.9 3.122 3.125 0.002 3 1 no 0.145 0 0
1 115 VAL QG 2 no 100.0 100.0 6.542 6.543 0.000 15 0 no 0.077 0 0
1 117 LEU QD 18 no 100.0 99.8 6.791 6.803 0.012 4 0 no 0.345 0 0
1 118 LEU QD 16 no 65.0 99.8 1.549 1.552 0.003 5 0 no 0.152 0 0
1 121 LEU QD 29 no 55.0 97.2 0.181 0.186 0.005 1 0 no 0.283 0 0
1 125 LEU QD 27 no 70.0 99.8 1.178 1.180 0.002 2 0 no 0.124 0 0
1 134 LEU QD 26 no 85.0 99.9 2.093 2.094 0.001 2 0 no 0.140 0 0
1 145 VAL QG 22 no 65.0 99.7 0.567 0.569 0.002 3 0 no 0.177 0 0
stop_
save_
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