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 |
|
|
558689 |
2lxy   |
18703 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lxy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 77
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.3
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 32
_Stereo_assign_list.Total_e_low_states 0.222
_Stereo_assign_list.Total_e_high_states 67.725
_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 3 ARG QB 35 no 90.6 100.0 0.535 0.535 0.000 9 6 no 0.001 0 0
1 3 ARG QD 51 no 50.0 100.0 0.268 0.268 0.000 5 5 no 0.003 0 0
1 3 ARG QG 30 no 37.5 100.0 0.005 0.005 0.000 10 7 no 0.000 0 0
1 4 VAL QG 31 no 81.3 100.0 0.161 0.161 0.000 9 2 no 0.000 0 0
1 7 LEU QB 24 no 100.0 100.0 0.345 0.345 0.000 12 1 no 0.007 0 0
1 7 LEU QD 43 no 100.0 100.0 2.612 2.612 0.000 7 3 no 0.008 0 0
1 8 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 8 GLU QG 45 no 100.0 100.0 0.801 0.801 0.000 7 5 no 0.008 0 0
1 9 GLU QG 68 no 100.0 100.0 0.641 0.641 0.000 2 0 no 0.007 0 0
1 10 LYS QB 42 no 100.0 99.8 0.072 0.072 0.000 7 2 no 0.019 0 0
1 11 VAL QG 4 no 100.0 100.0 9.740 9.740 0.000 31 6 no 0.021 0 0
1 14 LEU QB 11 no 100.0 100.0 0.004 0.004 0.000 18 8 no 0.069 0 0
1 14 LEU QD 3 no 100.0 100.0 2.226 2.227 0.001 33 14 no 0.035 0 0
1 15 GLU QB 27 no 100.0 99.8 0.236 0.236 0.000 11 4 no 0.029 0 0
1 15 GLU QG 29 no 100.0 100.0 0.198 0.198 0.000 11 6 no 0.012 0 0
1 16 GLU QG 36 no 43.8 100.0 0.046 0.046 0.000 8 0 no 0.012 0 0
1 17 LYS QB 37 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.005 0 0
1 17 LYS QG 77 no 37.5 100.0 0.012 0.012 0.000 1 0 no 0.000 0 0
1 18 VAL QG 1 no 100.0 100.0 13.270 13.270 0.000 39 16 no 0.024 0 0
1 19 LYS QB 55 no 100.0 100.0 0.134 0.134 0.000 4 1 no 0.000 0 0
1 19 LYS QG 26 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.015 0 0
1 21 LEU QB 12 no 28.1 99.7 0.465 0.466 0.001 17 4 no 0.080 0 0
1 21 LEU QD 22 no 81.3 58.3 0.214 0.367 0.153 13 5 no 0.694 0 3
1 22 GLY QA 62 yes 78.1 66.2 0.101 0.153 0.052 3 1 no 0.694 0 3
1 23 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLY QA 66 no 100.0 100.0 0.195 0.195 0.000 2 0 no 0.000 0 0
1 26 ARG QD 39 no 100.0 100.0 1.945 1.946 0.001 8 3 no 0.037 0 0
1 26 ARG QG 28 no 100.0 100.0 3.350 3.350 0.000 11 6 no 0.037 0 0
1 27 ILE QG 23 no 100.0 100.0 0.241 0.241 0.000 12 1 no 0.000 0 0
1 30 LEU QB 15 no 25.0 100.0 0.001 0.001 0.000 15 7 no 0.000 0 0
1 30 LEU QD 5 no 100.0 100.0 0.611 0.611 0.000 23 14 no 0.015 0 0
1 31 LYS QB 17 no 0.0 0.0 0.000 0.000 0.000 14 2 no 0.009 0 0
1 31 LYS QG 75 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.019 0 0
1 32 LYS QG 74 no 34.4 100.0 0.007 0.007 0.000 1 0 no 0.006 0 0
1 34 CYS QB 13 no 100.0 99.5 0.355 0.356 0.002 17 7 no 0.061 0 0
1 35 GLU QB 32 no 100.0 100.0 0.339 0.339 0.000 9 3 no 0.017 0 0
1 35 GLU QG 38 no 100.0 99.9 2.642 2.645 0.003 8 3 no 0.051 0 0
1 36 GLU QB 60 no 15.6 100.0 0.062 0.062 0.000 3 0 no 0.004 0 0
1 37 LEU QB 20 no 96.9 99.9 0.240 0.240 0.000 13 4 no 0.021 0 0
1 37 LEU QD 7 no 100.0 100.0 0.643 0.643 0.000 22 10 no 0.023 0 0
1 38 LYS QD 41 no 15.6 100.0 0.001 0.001 0.000 7 2 no 0.002 0 0
1 38 LYS QG 54 no 59.4 100.0 0.104 0.104 0.000 4 0 no 0.003 0 0
1 39 LYS QG 59 no 71.9 100.0 0.063 0.063 0.000 3 0 no 0.012 0 0
1 40 LYS QB 50 no 100.0 100.0 0.000 0.000 0.000 5 4 no 0.001 0 0
1 40 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ILE QG 18 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.014 0 0
1 42 GLU QG 73 no 28.1 100.0 0.033 0.033 0.000 1 0 no 0.001 0 0
1 43 GLU QB 49 no 93.8 99.9 1.388 1.389 0.001 5 0 no 0.039 0 0
1 43 GLU QG 58 no 28.1 100.0 0.219 0.219 0.000 3 0 no 0.014 0 0
1 44 LEU QB 14 no 6.3 92.0 0.003 0.003 0.000 15 6 no 0.024 0 0
1 44 LEU QD 19 no 100.0 100.0 1.482 1.482 0.000 14 5 no 0.006 0 0
1 45 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 46 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLY QA 72 no 40.6 100.0 0.041 0.041 0.000 1 0 no 0.001 0 0
1 48 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 49 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 VAL QG 25 no 62.5 100.0 0.155 0.155 0.000 12 2 no 0.011 0 0
1 53 VAL QG 6 no 100.0 100.0 0.232 0.232 0.000 22 8 no 0.000 0 0
1 54 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 55 GLU QB 63 no 100.0 100.0 0.241 0.241 0.000 2 0 no 0.010 0 0
1 56 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.017 0 0
1 56 GLU QG 46 no 96.9 100.0 0.519 0.519 0.000 6 3 no 0.012 0 0
1 57 VAL QG 9 no 100.0 100.0 6.744 6.744 0.000 19 6 no 0.008 0 0
1 60 LEU QB 10 no 100.0 99.8 0.821 0.823 0.001 18 6 no 0.038 0 0
1 60 LEU QD 2 no 100.0 100.0 9.667 9.669 0.001 38 18 no 0.045 0 0
1 61 GLU QB 33 no 100.0 57.4 0.000 0.001 0.000 9 4 no 0.029 0 0
1 61 GLU QG 34 no 100.0 99.9 0.501 0.501 0.000 9 6 no 0.027 0 0
1 62 GLU QB 48 no 100.0 0.1 0.000 0.000 0.000 5 0 no 0.021 0 0
1 62 GLU QG 70 no 100.0 99.9 0.254 0.254 0.000 1 0 no 0.024 0 0
1 63 GLU QB 40 no 100.0 16.5 0.000 0.001 0.001 8 6 no 0.045 0 0
1 63 GLU QG 69 no 100.0 100.0 0.791 0.791 0.000 1 0 no 0.015 0 0
1 64 ILE QG 8 no 100.0 99.4 0.103 0.104 0.001 21 9 no 0.036 0 0
1 66 LYS QB 47 no 100.0 100.0 0.402 0.402 0.000 5 0 no 0.001 0 0
1 66 LYS QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 LEU QB 21 no 78.1 98.8 0.166 0.168 0.002 13 5 no 0.060 0 0
1 67 LEU QD 16 no 87.5 100.0 0.852 0.852 0.000 15 10 no 0.028 0 0
stop_
save_
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