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 |
|
|
444808 |
2khz   |
16258 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2khz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 41
_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 15
_Stereo_assign_list.Total_e_low_states 0.868
_Stereo_assign_list.Total_e_high_states 224.298
_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 9 GLN QB 38 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.054 0 0
1 11 PRO QD 37 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.074 0 0
1 14 VAL QG 22 no 100.0 99.6 3.321 3.333 0.012 22 7 no 0.264 0 0
1 29 LEU QD 2 no 100.0 99.8 6.947 6.963 0.016 34 5 no 0.171 0 0
1 34 VAL QG 23 no 100.0 99.7 9.916 9.947 0.031 20 2 no 0.271 0 0
1 37 LEU QD 9 no 100.0 99.6 7.494 7.528 0.033 28 15 no 0.276 0 0
1 43 VAL QG 13 no 100.0 99.3 2.101 2.116 0.015 27 7 no 0.189 0 0
1 44 LEU QD 7 no 100.0 99.8 11.979 12.005 0.026 28 0 no 0.222 0 0
1 48 VAL QG 25 no 100.0 99.9 2.086 2.088 0.001 17 0 no 0.075 0 0
1 53 LEU QD 32 no 100.0 98.6 3.199 3.244 0.045 6 0 no 0.322 0 0
1 56 LEU QD 31 no 86.7 99.5 0.712 0.715 0.004 7 0 no 0.147 0 0
1 72 LEU QD 15 no 100.0 96.1 4.771 4.963 0.192 25 3 no 0.392 0 0
1 75 LEU QD 18 no 100.0 100.0 4.979 4.979 0.001 23 7 no 0.062 0 0
1 80 VAL QG 3 no 100.0 100.0 7.585 7.588 0.003 31 5 no 0.088 0 0
1 81 VAL QG 24 no 100.0 100.0 3.585 3.586 0.000 18 5 no 0.067 0 0
1 82 VAL QG 14 no 100.0 100.0 3.877 3.878 0.000 26 11 no 0.052 0 0
1 85 VAL QG 17 no 100.0 99.7 2.459 2.466 0.007 24 11 no 0.125 0 0
1 90 LEU QD 6 no 86.7 99.2 0.605 0.610 0.005 29 10 no 0.152 0 0
1 92 VAL QG 26 no 100.0 99.6 5.081 5.100 0.019 17 5 no 0.238 0 0
1 96 LEU QD 11 no 100.0 100.0 10.903 10.904 0.001 27 6 no 0.106 0 0
1 100 VAL QG 16 no 100.0 99.8 31.777 31.839 0.062 24 1 no 0.301 0 0
1 102 LEU QD 20 no 100.0 99.6 5.224 5.244 0.021 22 1 no 0.271 0 0
1 107 LEU QD 1 no 100.0 99.9 5.083 5.087 0.004 35 8 no 0.103 0 0
1 109 LEU QD 5 no 100.0 100.0 11.782 11.787 0.005 29 10 no 0.125 0 0
1 117 VAL QG 27 no 100.0 99.4 7.867 7.913 0.045 15 0 no 0.225 0 0
1 118 LEU QD 19 no 100.0 99.8 3.744 3.751 0.007 23 8 no 0.136 0 0
1 133 VAL QG 21 no 100.0 99.8 12.959 12.986 0.028 22 3 no 0.335 0 0
1 141 VAL QG 12 no 100.0 99.7 5.394 5.411 0.017 27 7 no 0.169 0 0
1 145 LEU QD 8 no 100.0 100.0 11.140 11.143 0.003 28 11 no 0.094 0 0
1 153 LEU QD 10 no 100.0 99.7 17.583 17.644 0.061 27 4 no 0.232 0 0
1 163 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
2 72 LEU QD 30 no 100.0 94.7 2.662 2.811 0.149 7 0 no 0.396 0 0
2 75 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 85 VAL QG 34 no 66.7 99.9 0.883 0.884 0.001 4 4 no 0.101 0 0
2 90 LEU QD 4 no 86.7 99.2 0.615 0.619 0.005 29 10 no 0.147 0 0
2 92 VAL QG 33 no 26.7 99.9 0.372 0.372 0.001 4 3 no 0.089 0 0
2 96 LEU QD 41 no 46.7 100.0 0.231 0.231 0.000 1 1 no 0.000 0 0
2 100 VAL QG 29 no 100.0 99.6 12.369 12.413 0.044 7 0 no 0.308 0 0
2 102 LEU QD 40 no 6.7 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 117 VAL QG 28 no 100.0 99.9 1.898 1.901 0.003 7 0 no 0.107 0 0
2 118 LEU QD 39 no 66.7 100.0 0.246 0.246 0.000 2 2 no 0.000 0 0
stop_
save_
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