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 |
|
|
573791 |
2mho   |
19643 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mho
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 80
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 2.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.874
_Stereo_assign_list.Total_e_high_states 104.394
_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 MET QG 78 no 0.0 0.0 0.000 0.011 0.011 2 0 no 0.175 0 0
1 4 GLU QB 77 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.111 0 0
1 4 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.045 0 0
1 5 MET QB 76 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.075 0 0
1 5 MET QG 26 no 100.0 98.3 1.523 1.549 0.026 7 0 no 0.261 0 0
1 6 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 TYR QB 56 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.106 0 0
1 8 GLU QB 21 no 100.0 100.0 2.778 2.780 0.001 8 2 no 0.076 0 0
1 8 GLU QG 55 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.103 0 0
1 9 GLU QB 41 no 100.0 99.8 2.477 2.481 0.005 5 0 no 0.071 0 0
1 10 ILE QG 40 no 100.0 100.0 2.323 2.323 0.001 5 0 no 0.053 0 0
1 12 LEU QB 9 no 100.0 99.9 2.688 2.690 0.002 13 2 no 0.116 0 0
1 13 GLU QB 74 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.147 0 0
1 13 GLU QG 54 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.261 0 0
1 16 ASN QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 19 LEU QD 5 no 100.0 0.0 0.000 0.005 0.005 18 6 no 0.143 0 0
1 20 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 PHE QB 37 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.138 0 0
1 22 SER QB 36 no 100.0 0.0 0.000 0.029 0.029 6 0 no 0.216 0 0
1 26 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ASP QB 53 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.115 0 0
1 29 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 PRO QB 18 no 100.0 97.6 3.690 3.780 0.090 10 0 no 0.375 0 0
1 30 PRO QD 52 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.102 0 0
1 35 ASP QB 51 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.202 0 0
1 37 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 ILE QG 24 no 90.0 0.0 0.000 0.037 0.037 8 4 no 0.213 0 0
1 40 ILE QG 35 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.081 0 0
1 42 LYS QB 17 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.083 0 0
1 42 LYS QG 49 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.069 0 0
1 43 ILE QG 23 no 0.0 0.0 0.000 0.021 0.021 8 4 no 0.000 0 0
1 44 ILE QG 48 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.068 0 0
1 45 PRO QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 PRO QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLN QG 34 no 100.0 0.0 0.000 0.019 0.019 6 0 no 0.160 0 0
1 52 ASP QB 33 no 100.0 0.0 0.000 0.023 0.023 6 0 no 0.158 0 0
1 53 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 55 LEU QB 10 no 100.0 97.9 0.175 0.179 0.004 13 4 no 0.073 0 0
1 55 LEU QD 2 no 100.0 99.8 12.327 12.354 0.027 29 9 no 0.194 0 0
1 56 ARG QB 65 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.258 0 0
1 56 ARG QD 64 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.055 0 0
1 57 VAL QG 14 no 10.0 0.0 0.000 1.643 1.643 12 4 yes 1.430 19 20
1 59 ASP QB 47 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.068 0 0
1 60 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 62 LEU QB 8 no 100.0 99.3 5.491 5.533 0.041 15 4 no 0.217 0 0
1 62 LEU QD 3 no 100.0 99.7 5.890 5.907 0.017 26 6 no 0.118 0 0
1 63 PHE QB 32 no 100.0 100.0 5.135 5.137 0.002 6 0 no 0.095 0 0
1 64 VAL QG 13 no 0.0 0.0 0.000 0.004 0.004 12 4 no 0.131 0 0
1 65 ASN QB 57 no 95.0 0.0 0.000 0.131 0.131 4 4 no 0.000 0 0
1 67 VAL QG 12 no 95.0 0.0 0.000 0.187 0.187 12 4 yes 1.483 1 1
1 68 ASP QB 31 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.139 0 0
1 69 VAL QG 11 no 100.0 0.0 0.000 0.036 0.036 12 4 no 0.213 0 0
1 70 ARG QB 62 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.086 0 0
1 71 GLU QB 30 no 5.0 0.0 0.000 0.044 0.044 6 0 no 0.313 0 0
1 72 VAL QG 7 no 100.0 0.0 0.000 0.001 0.001 16 0 no 0.071 0 0
1 74 HIS QB 46 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.083 0 0
1 78 VAL QG 4 no 100.0 99.7 18.089 18.134 0.045 23 2 no 0.185 0 0
1 79 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 LEU QB 20 no 100.0 99.8 1.150 1.152 0.003 8 2 no 0.077 0 0
1 81 LEU QD 15 no 100.0 0.0 0.000 0.017 0.017 12 6 no 0.164 0 0
1 82 LYS QB 16 no 100.0 99.6 0.857 0.861 0.004 10 0 no 0.095 0 0
1 82 LYS QD 79 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 82 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 GLU QB 44 no 95.0 0.0 0.000 0.052 0.052 4 0 no 0.334 0 0
1 83 GLU QG 29 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.101 0 0
1 86 SER QB 43 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.081 0 0
1 87 ILE QG 25 no 100.0 99.7 3.564 3.573 0.009 7 0 no 0.121 0 0
1 88 VAL QG 28 no 100.0 0.0 0.000 0.060 0.060 6 0 no 0.661 0 1
1 89 ARG QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 ARG QD 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 90 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 90 LEU QD 6 no 100.0 0.0 0.000 0.012 0.012 18 10 no 0.162 0 0
1 91 TYR QB 19 no 100.0 96.1 1.121 1.167 0.046 9 0 no 0.224 0 0
1 92 VAL QG 1 no 100.0 99.6 28.729 28.836 0.107 36 9 no 0.260 0 0
1 93 MET QB 39 no 100.0 99.9 3.513 3.517 0.004 6 2 no 0.099 0 0
1 96 LYS QB 60 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.079 0 0
2 1 VAL QG 59 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.161 0 0
stop_
save_
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