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 |
|
|
526385 |
2l73   |
17343 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l73
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 14
_Stereo_assign_list.Total_e_low_states 2.154
_Stereo_assign_list.Total_e_high_states 111.060
_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 13 VAL QG 5 no 100.0 98.8 5.719 5.788 0.069 19 4 no 0.364 0 0
1 15 VAL QG 2 no 100.0 99.5 9.838 9.886 0.048 29 8 no 0.263 0 0
1 16 GLN QE 36 no 7.1 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 20 LEU QD 7 no 100.0 98.8 2.832 2.865 0.033 16 5 no 0.426 0 0
1 21 VAL QG 27 no 100.0 100.0 2.431 2.432 0.000 5 0 no 0.061 0 0
1 22 GLN QE 33 no 100.0 85.8 0.025 0.029 0.004 3 0 no 0.318 0 0
1 26 LEU QD 26 no 35.7 31.3 0.010 0.031 0.021 5 0 no 0.359 0 0
1 27 GLN QE 23 no 7.1 96.5 0.024 0.025 0.001 6 4 no 0.086 0 0
1 33 VAL QG 1 no 100.0 99.8 24.700 24.755 0.055 31 7 no 0.296 0 0
1 43 VAL QG 4 no 100.0 97.8 1.748 1.787 0.038 21 3 no 0.276 0 0
1 53 LEU QD 6 no 92.9 98.7 2.590 2.624 0.034 16 5 no 0.298 0 0
1 57 LEU QD 16 no 100.0 97.6 1.660 1.701 0.041 9 5 no 0.386 0 0
1 63 VAL QG 17 no 100.0 98.4 6.655 6.764 0.108 8 0 no 0.741 0 1
1 67 LEU QD 25 no 71.4 87.4 0.664 0.759 0.095 5 0 no 0.380 0 0
1 68 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 74 VAL QG 12 no 85.7 93.9 1.737 1.849 0.112 10 0 no 0.639 0 2
1 75 LEU QD 8 no 100.0 98.7 14.025 14.209 0.183 16 10 no 0.583 0 1
1 78 LEU QD 18 no 92.9 96.3 3.097 3.216 0.119 8 6 no 0.668 0 2
1 79 LEU QD 22 no 100.0 96.1 1.163 1.210 0.047 6 0 no 0.557 0 1
1 83 LEU QD 29 no 78.6 100.0 0.902 0.903 0.000 4 0 no 0.038 0 0
1 84 LEU QD 32 no 28.6 99.0 1.564 1.579 0.015 3 0 no 0.334 0 0
1 87 VAL QG 21 no 100.0 98.9 1.131 1.144 0.012 6 0 no 0.284 0 0
1 94 LEU QD 14 no 100.0 98.6 2.528 2.563 0.035 9 3 no 0.301 0 0
1 97 LEU QD 10 no 100.0 80.6 0.861 1.068 0.207 14 1 no 0.827 0 3
1 98 GLN QE 34 no 100.0 0.0 0.000 0.009 0.009 3 3 no 0.218 0 0
1 99 LEU QD 13 no 100.0 96.0 1.393 1.451 0.058 9 2 no 0.668 0 1
1 100 LEU QD 9 no 71.4 92.4 0.760 0.823 0.063 15 5 no 0.533 0 1
1 107 LEU QD 15 no 100.0 61.6 0.149 0.242 0.093 9 5 no 0.406 0 0
1 108 LEU QD 11 no 100.0 95.4 1.781 1.866 0.085 14 3 no 0.439 0 0
1 114 VAL QG 3 no 100.0 97.7 8.563 8.763 0.200 26 7 no 0.700 0 4
1 127 GLN QE 30 no 28.6 92.2 0.342 0.371 0.029 4 2 no 0.276 0 0
1 129 LEU QD 31 no 92.9 97.4 2.799 2.873 0.074 3 0 no 0.339 0 0
1 131 LEU QD 24 no 78.6 100.0 0.129 0.129 0.000 5 0 no 0.000 0 0
1 135 LEU QD 28 no 85.7 99.9 2.928 2.930 0.002 4 0 no 0.106 0 0
1 141 VAL QG 19 no 100.0 92.7 3.044 3.283 0.239 7 0 no 0.692 0 6
1 143 LEU QD 20 no 85.7 98.0 1.111 1.133 0.022 6 0 no 0.367 0 0
stop_
save_
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