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 |
|
|
615121 |
5lv6   |
34040 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5lv6
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 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.299
_Stereo_assign_list.Total_e_high_states 90.927
_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 10 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 PRO QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 SER QB 46 no 10.0 98.5 0.003 0.003 0.000 3 0 no 0.025 0 0
1 13 ILE QG 22 no 45.0 98.2 0.005 0.005 0.000 5 0 no 0.042 0 0
1 17 MET QB 45 no 100.0 99.8 0.093 0.093 0.000 3 0 no 0.046 0 0
1 17 MET QG 55 no 95.0 95.3 0.020 0.021 0.001 2 0 no 0.139 0 0
1 18 VAL QG 36 no 100.0 100.0 0.782 0.782 0.000 4 0 no 0.000 0 0
1 19 GLY QA 12 no 100.0 100.0 1.509 1.509 0.000 7 1 no 0.004 0 0
1 21 LEU QB 44 no 100.0 100.0 0.679 0.679 0.000 3 0 no 0.000 0 0
1 21 LEU QD 63 no 100.0 100.0 1.079 1.079 0.000 1 0 no 0.005 0 0
1 22 LEU QB 40 no 100.0 100.0 0.014 0.014 0.000 4 3 no 0.120 0 0
1 22 LEU QD 6 no 100.0 98.9 3.599 3.638 0.039 10 4 no 0.120 0 0
1 23 LEU QB 18 no 100.0 99.8 2.046 2.050 0.004 6 4 no 0.237 0 0
1 23 LEU QD 10 no 100.0 100.0 1.479 1.479 0.000 7 0 no 0.017 0 0
1 24 LEU QB 54 no 100.0 100.0 0.004 0.004 0.000 2 0 no 0.000 0 0
1 24 LEU QD 30 no 100.0 100.0 4.402 4.402 0.000 5 3 no 0.019 0 0
1 25 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 VAL QG 16 no 100.0 99.2 3.063 3.087 0.024 6 0 no 0.159 0 0
1 27 VAL QG 4 no 100.0 100.0 12.393 12.393 0.000 11 2 no 0.020 0 0
1 29 LEU QB 28 no 100.0 100.0 0.582 0.582 0.000 5 2 no 0.000 0 0
1 29 LEU QD 8 no 100.0 99.6 3.294 3.306 0.012 8 2 no 0.079 0 0
1 30 GLY QA 38 no 100.0 100.0 1.439 1.439 0.000 4 1 no 0.000 0 0
1 31 ILE QG 26 no 100.0 100.0 2.568 2.568 0.000 5 1 no 0.000 0 0
1 32 GLY QA 21 no 100.0 93.1 0.065 0.070 0.005 5 0 no 0.097 0 0
1 33 LEU QB 25 no 100.0 79.3 0.129 0.163 0.034 5 1 no 0.187 0 0
1 33 LEU QD 3 no 100.0 99.7 5.825 5.845 0.020 11 2 no 0.109 0 0
1 34 PHE QB 15 no 100.0 30.6 0.004 0.012 0.008 6 0 no 0.104 0 0
1 35 MET QB 35 no 100.0 100.0 0.004 0.004 0.000 4 0 no 0.003 0 0
1 35 MET QG 34 no 35.0 100.0 0.002 0.002 0.000 4 0 no 0.003 0 0
1 36 ARG QB 52 no 100.0 100.0 0.167 0.167 0.000 2 0 no 0.000 0 0
1 36 ARG QG 62 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 ARG QB 61 no 100.0 99.6 0.430 0.432 0.002 1 0 no 0.085 0 0
2 10 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 11 PRO QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 12 SER QB 43 no 10.0 98.0 0.002 0.003 0.000 3 0 no 0.027 0 0
2 13 ILE QG 20 no 45.0 98.1 0.005 0.005 0.000 5 0 no 0.043 0 0
2 17 MET QB 42 no 100.0 99.8 0.093 0.093 0.000 3 0 no 0.046 0 0
2 17 MET QG 50 no 95.0 95.2 0.020 0.021 0.001 2 0 no 0.140 0 0
2 18 VAL QG 33 no 100.0 100.0 0.783 0.783 0.000 4 0 no 0.000 0 0
2 19 GLY QA 11 no 100.0 100.0 1.502 1.502 0.000 7 1 no 0.007 0 0
2 21 LEU QB 41 no 100.0 100.0 0.672 0.672 0.000 3 0 no 0.000 0 0
2 21 LEU QD 59 no 100.0 100.0 1.064 1.064 0.000 1 0 no 0.005 0 0
2 22 LEU QB 39 no 100.0 100.0 0.014 0.014 0.000 4 3 no 0.120 0 0
2 22 LEU QD 5 no 100.0 98.9 3.473 3.512 0.039 10 4 no 0.120 0 0
2 23 LEU QB 17 no 100.0 100.0 1.716 1.716 0.000 6 4 no 0.019 0 0
2 23 LEU QD 9 no 100.0 100.0 1.226 1.226 0.000 7 0 no 0.010 0 0
2 24 LEU QB 49 no 100.0 100.0 0.004 0.004 0.000 2 0 no 0.000 0 0
2 24 LEU QD 29 no 100.0 99.9 4.430 4.434 0.004 5 3 no 0.237 0 0
2 25 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 26 VAL QG 14 no 100.0 99.2 3.061 3.086 0.024 6 0 no 0.159 0 0
2 27 VAL QG 2 no 100.0 100.0 12.391 12.391 0.000 11 2 no 0.019 0 0
2 29 LEU QB 27 no 100.0 100.0 0.582 0.582 0.000 5 2 no 0.000 0 0
2 29 LEU QD 7 no 100.0 99.6 3.294 3.307 0.012 8 2 no 0.079 0 0
2 30 GLY QA 37 no 100.0 100.0 1.437 1.437 0.000 4 1 no 0.000 0 0
2 31 ILE QG 24 no 100.0 100.0 2.567 2.567 0.000 5 1 no 0.000 0 0
2 32 GLY QA 19 no 100.0 93.1 0.065 0.070 0.005 5 0 no 0.098 0 0
2 33 LEU QB 23 no 100.0 79.3 0.129 0.163 0.034 5 1 no 0.187 0 0
2 33 LEU QD 1 no 100.0 99.7 5.814 5.833 0.019 11 2 no 0.108 0 0
2 34 PHE QB 13 no 100.0 30.4 0.004 0.012 0.008 6 0 no 0.105 0 0
2 35 MET QB 32 no 100.0 100.0 0.004 0.004 0.000 4 0 no 0.003 0 0
2 35 MET QG 31 no 30.0 100.0 0.002 0.002 0.000 4 0 no 0.000 0 0
2 36 ARG QB 47 no 100.0 100.0 0.168 0.168 0.000 2 0 no 0.000 0 0
2 36 ARG QG 58 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 37 ARG QB 57 no 100.0 99.6 0.431 0.432 0.002 1 0 no 0.085 0 0
stop_
save_
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