NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
472789 |
1cfp   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1cfp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 64
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 18.8
_Stereo_assign_list.Model_count 25
_Stereo_assign_list.Total_e_low_states 289.389
_Stereo_assign_list.Total_e_high_states 362.381
_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 5 GLU QB 54 no 12.0 100.0 0.015 0.015 0.000 2 0 no 0.000 0 0
1 8 VAL QG 2 no 100.0 14.0 21.053 149.958 128.905 22 1 yes 9.792 134 146
1 9 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 11 LEU QB 6 no 100.0 27.2 2.097 7.706 5.609 19 2 yes 4.618 23 25
1 14 VAL QG 26 no 4.0 98.8 0.107 0.108 0.001 5 0 no 0.084 0 0
1 15 PHE QB 10 no 100.0 98.1 1.910 1.947 0.037 11 0 no 0.625 0 1
1 18 TYR QB 40 no 92.0 98.3 0.024 0.024 0.000 3 1 no 0.092 0 0
1 19 SER QB 18 no 72.0 88.3 0.246 0.278 0.033 8 2 no 0.383 0 0
1 22 GLU QG 42 no 64.0 0.0 0.000 1.174 1.174 3 2 yes 2.239 11 23
1 25 LYS QB 39 no 100.0 2.1 0.000 0.000 0.000 3 1 no 0.013 0 0
1 31 SER QB 33 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 32 GLU QB 4 no 100.0 95.3 1.253 1.314 0.061 20 6 no 0.526 0 2
1 33 LEU QD 53 no 8.0 77.8 0.001 0.002 0.000 2 0 no 0.059 0 0
1 34 LYS QD 30 no 88.0 73.6 0.388 0.528 0.140 4 1 no 0.635 0 7
1 34 LYS QG 56 no 84.0 2.4 0.000 0.004 0.004 2 1 no 0.135 0 0
1 35 GLU QG 46 no 92.0 0.5 0.000 0.034 0.033 3 3 no 0.383 0 0
1 42 SER QB 28 no 16.0 0.0 0.000 1.026 1.026 5 1 yes 5.055 1 1
1 45 LEU QB 14 no 100.0 26.2 1.970 7.535 5.564 10 4 yes 4.573 23 25
1 46 GLU QG 24 no 52.0 0.0 0.000 0.144 0.144 6 5 no 0.635 0 7
1 47 GLU QG 45 no 68.0 0.0 0.000 0.216 0.216 3 3 no 0.836 0 11
1 48 ILE QG 60 no 60.0 100.0 0.255 0.255 0.000 1 0 no 0.000 0 0
1 52 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.057 0 0
1 53 VAL QG 59 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 55 ASP QB 38 no 100.0 99.8 2.045 2.050 0.005 3 1 no 0.091 0 0
1 57 VAL QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 GLU QB 16 no 68.0 71.1 0.168 0.236 0.068 10 6 no 0.526 0 2
1 68 GLU QG 20 no 84.0 17.0 0.359 2.105 1.746 8 3 yes 1.862 15 25
1 70 ASP QB 8 no 100.0 98.4 1.729 1.758 0.029 16 1 no 0.318 0 0
1 73 GLU QB 13 no 100.0 99.9 1.338 1.339 0.002 10 4 no 0.176 0 0
1 73 GLU QG 22 no 100.0 97.3 1.516 1.558 0.042 6 2 no 0.383 0 0
1 78 VAL QG 51 no 88.0 100.0 0.035 0.035 0.000 2 0 no 0.000 0 0
1 90 GLU QG 63 no 88.0 0.0 0.000 0.000 0.000 1 1 no 0.034 0 0
2 5 GLU QB 50 no 12.0 100.0 0.015 0.015 0.000 2 0 no 0.000 0 0
2 8 VAL QG 1 no 100.0 14.1 21.081 149.936 128.854 22 1 yes 9.790 134 146
2 9 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 11 LEU QB 5 no 100.0 27.3 2.097 7.673 5.576 19 2 yes 4.617 22 24
2 14 VAL QG 25 no 4.0 98.9 0.103 0.105 0.001 5 0 no 0.071 0 0
2 15 PHE QB 9 no 100.0 98.3 1.856 1.889 0.033 11 0 no 0.564 0 1
2 18 TYR QB 37 no 92.0 98.4 0.023 0.024 0.000 3 1 no 0.086 0 0
2 19 SER QB 17 no 76.0 88.7 0.245 0.277 0.031 8 2 no 0.313 0 0
2 22 GLU QG 41 no 64.0 0.0 0.000 1.132 1.132 3 2 yes 2.232 11 23
2 25 LYS QB 36 no 100.0 5.3 0.000 0.000 0.000 3 1 no 0.005 0 0
2 31 SER QB 31 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 32 GLU QB 3 no 100.0 98.2 1.247 1.269 0.022 20 6 no 0.229 0 0
2 33 LEU QD 49 no 8.0 79.5 0.001 0.002 0.000 2 0 no 0.066 0 0
2 34 LYS QD 29 no 88.0 73.0 0.388 0.531 0.143 4 1 no 0.634 0 7
2 34 LYS QG 55 no 84.0 2.2 0.000 0.004 0.004 2 1 no 0.128 0 0
2 35 GLU QG 44 no 92.0 0.5 0.000 0.032 0.032 3 3 no 0.313 0 0
2 42 SER QB 27 no 12.0 0.0 0.000 1.022 1.022 5 1 yes 5.046 1 1
2 45 LEU QB 12 no 100.0 26.3 1.974 7.503 5.529 10 4 yes 4.572 22 24
2 46 GLU QG 23 no 52.0 0.0 0.000 0.147 0.147 6 5 no 0.634 0 7
2 47 GLU QG 43 no 68.0 0.0 0.000 0.213 0.213 3 3 no 0.840 0 11
2 48 ILE QG 58 no 60.0 100.0 0.256 0.256 0.000 1 0 no 0.000 0 0
2 52 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.054 0 0
2 53 VAL QG 57 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 55 ASP QB 35 no 100.0 99.8 2.039 2.044 0.005 3 1 no 0.100 0 0
2 57 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 68 GLU QB 15 no 68.0 84.7 0.162 0.191 0.029 10 6 no 0.286 0 0
2 68 GLU QG 19 no 76.0 17.5 0.360 2.061 1.701 8 3 yes 1.866 15 23
2 70 ASP QB 7 no 100.0 98.4 1.745 1.775 0.029 16 1 no 0.304 0 0
2 73 GLU QB 11 no 100.0 99.9 1.340 1.341 0.002 10 4 no 0.174 0 0
2 73 GLU QG 21 no 100.0 97.3 1.513 1.555 0.042 6 2 no 0.313 0 0
2 78 VAL QG 47 no 88.0 100.0 0.036 0.036 0.000 2 0 no 0.000 0 0
2 90 GLU QG 61 no 12.0 0.0 0.000 0.000 0.000 1 1 no 0.031 0 0
stop_
save_
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