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 |
|
|
542143 |
2lso   |
18438 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lso
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 86
_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 0.206
_Stereo_assign_list.Total_e_high_states 141.220
_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 4 GLN QB 78 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 5 PRO QD 64 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 7 LYS QE 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 TYR QB 22 no 40.0 100.0 0.009 0.009 0.000 14 4 no 0.000 0 0
1 9 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 10 GLN QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 LEU QB 20 no 95.0 99.9 0.103 0.103 0.000 15 5 no 0.033 0 0
1 11 LEU QD 8 no 100.0 100.0 13.360 13.360 0.000 32 8 no 0.031 0 0
1 12 VAL QG 7 no 100.0 100.0 9.673 9.675 0.001 33 8 no 0.084 0 0
1 13 VAL QG 14 no 100.0 100.0 9.883 9.887 0.004 22 3 no 0.256 0 0
1 14 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 GLU QG 77 no 0.0 0.0 0.000 0.004 0.004 4 2 no 0.256 0 0
1 16 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 ARG QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 ARG QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 18 ARG QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 LEU QB 19 no 90.0 96.0 0.299 0.311 0.012 16 6 no 0.270 0 0
1 19 LEU QD 1 no 100.0 99.9 12.677 12.684 0.008 41 16 no 0.163 0 0
1 21 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.038 0 0
1 21 GLU QG 59 no 100.0 0.0 0.000 0.005 0.005 6 2 no 0.219 0 0
1 24 GLY QA 12 no 100.0 99.3 0.991 0.998 0.007 26 14 no 0.150 0 0
1 25 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.040 0 0
1 26 SER QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 27 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 27 LEU QD 5 no 100.0 99.8 5.513 5.521 0.008 34 9 no 0.193 0 0
1 29 LYS QD 62 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.204 0 0
1 29 LYS QG 41 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.114 0 0
1 30 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 TYR QB 23 no 100.0 100.0 0.783 0.783 0.000 14 5 no 0.000 0 0
1 33 GLU QG 30 no 55.0 100.0 0.008 0.008 0.000 11 4 no 0.000 0 0
1 35 LYS QB 16 no 65.0 90.6 0.009 0.010 0.001 19 7 no 0.096 0 0
1 35 LYS QD 33 no 80.0 100.0 0.105 0.105 0.000 10 2 no 0.022 0 0
1 35 LYS QE 57 no 95.0 0.0 0.000 0.002 0.002 6 2 no 0.123 0 0
1 35 LYS QG 36 no 100.0 100.0 0.001 0.001 0.000 9 0 no 0.072 0 0
1 36 LYS QB 70 no 100.0 100.0 0.048 0.048 0.000 4 0 no 0.000 0 0
1 36 LYS QG 39 no 80.0 100.0 0.203 0.203 0.000 8 0 no 0.000 0 0
1 37 VAL QG 4 no 100.0 98.9 5.758 5.824 0.065 36 12 no 0.289 0 0
1 38 PRO QD 26 no 100.0 99.9 1.265 1.267 0.002 13 4 no 0.113 0 0
1 40 PHE QB 35 no 100.0 100.0 1.842 1.842 0.000 10 4 no 0.076 0 0
1 41 ASP QB 27 no 45.0 99.2 0.026 0.026 0.000 12 2 no 0.066 0 0
1 42 GLN QB 69 no 15.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 42 GLN QE 47 no 95.0 99.7 0.381 0.382 0.001 7 3 no 0.096 0 0
1 42 GLN QG 38 no 75.0 99.2 0.055 0.055 0.000 8 0 no 0.070 0 0
1 43 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 ASN QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.037 0 0
1 45 GLY QA 17 no 45.0 100.0 0.022 0.022 0.000 16 2 no 0.000 0 0
1 46 ARG QB 28 no 100.0 100.0 0.259 0.259 0.000 12 4 no 0.017 0 0
1 46 ARG QD 29 no 100.0 0.0 0.000 0.007 0.007 12 8 no 0.221 0 0
1 46 ARG QG 32 no 100.0 0.0 0.000 0.006 0.006 10 0 no 0.168 0 0
1 49 LEU QB 18 no 100.0 100.0 0.485 0.485 0.000 16 5 no 0.059 0 0
1 49 LEU QD 9 no 100.0 100.0 14.649 14.649 0.000 32 9 no 0.051 0 0
1 50 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 SER QB 34 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 53 ILE QG 21 no 80.0 97.0 0.040 0.041 0.001 15 6 no 0.121 0 0
1 54 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 LEU QB 15 no 100.0 100.0 0.352 0.352 0.000 20 7 no 0.000 0 0
1 56 LEU QD 10 no 100.0 100.0 12.006 12.008 0.002 28 10 no 0.100 0 0
1 57 VAL QG 2 no 100.0 100.0 8.506 8.506 0.000 39 8 no 0.061 0 0
1 58 GLN QB 31 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.012 0 0
1 58 GLN QG 49 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.058 0 0
1 59 ASN QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ASN QD 76 no 100.0 92.4 0.002 0.002 0.000 4 2 no 0.100 0 0
1 60 ASP QB 61 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.110 0 0
1 62 LEU QD 3 no 100.0 100.0 10.823 10.823 0.000 36 11 no 0.042 0 0
1 63 LEU QD 13 no 100.0 100.0 12.400 12.402 0.001 24 8 no 0.100 0 0
1 64 GLN QB 75 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 64 GLN QE 86 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 64 GLN QG 56 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.144 0 0
1 65 VAL QG 6 no 100.0 99.9 11.828 11.838 0.011 34 12 no 0.212 0 0
1 66 LYS QB 82 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.091 0 0
1 72 GLY QA 67 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.178 0 0
1 73 SER QB 24 no 100.0 0.0 0.000 0.003 0.003 14 8 no 0.133 0 0
1 74 PHE QB 25 no 40.0 100.0 0.025 0.025 0.000 13 4 no 0.000 0 0
1 75 LYS QB 46 no 100.0 0.0 0.000 0.001 0.001 8 8 no 0.104 0 0
1 75 LYS QE 60 no 0.0 0.0 0.000 0.002 0.002 6 4 no 0.134 0 0
1 75 LYS QG 45 no 100.0 0.0 0.000 0.005 0.005 8 6 no 0.150 0 0
1 76 LEU QB 43 no 90.0 100.0 0.047 0.047 0.000 8 3 no 0.000 0 0
1 76 LEU QD 11 no 100.0 99.9 5.804 5.808 0.004 26 3 no 0.184 0 0
1 77 ASN QB 55 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.029 0 0
1 77 ASN QD 44 no 100.0 0.0 0.000 0.004 0.004 8 6 no 0.197 0 0
1 78 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 LYS QG 65 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.216 0 0
1 80 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LEU QB 80 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.198 0 0
1 81 LEU QD 48 no 90.0 99.0 0.777 0.785 0.008 6 0 no 0.281 0 0
1 82 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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