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 |
|
|
457622 |
2rqq   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rqq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 81
_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 0.246
_Stereo_assign_list.Total_e_high_states 155.409
_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 2 PRO QB 49 no 100.0 99.7 2.714 2.721 0.008 5 0 no 0.196 0 0
1 3 LEU QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 MET QB 77 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0
1 8 ARG QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLN QE 81 no 100.0 0.0 0.000 0.002 0.002 2 2 no 0.071 0 0
1 16 LEU QD 8 no 100.0 100.0 14.398 14.398 0.000 17 2 no 0.035 0 0
1 17 GLN QE 9 no 100.0 98.7 1.358 1.376 0.018 17 4 no 0.137 0 0
1 19 LEU QD 26 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.151 0 0
1 20 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 ARG QD 74 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.135 0 0
1 22 LEU QB 23 no 100.0 99.9 0.524 0.524 0.001 11 2 no 0.064 0 0
1 23 PRO QB 73 no 100.0 99.1 1.275 1.287 0.012 2 0 no 0.137 0 0
1 23 PRO QG 43 no 100.0 99.3 2.420 2.437 0.017 6 0 no 0.153 0 0
1 25 LEU QB 11 no 100.0 99.9 7.348 7.354 0.006 15 6 no 0.098 0 0
1 25 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 27 ARG QB 24 no 100.0 99.9 1.719 1.721 0.001 11 3 no 0.089 0 0
1 27 ARG QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 28 VAL QG 4 no 100.0 99.8 7.672 7.688 0.016 23 1 no 0.112 0 0
1 29 LEU QB 12 no 100.0 99.9 2.741 2.743 0.002 15 7 no 0.119 0 0
1 29 LEU QD 39 no 100.0 0.0 0.000 0.006 0.006 8 6 no 0.118 0 0
1 31 ASN QB 58 no 100.0 0.0 0.000 0.003 0.003 4 2 no 0.151 0 0
1 31 ASN QD 72 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.214 0 0
1 32 VAL QG 1 no 100.0 99.9 31.801 31.818 0.017 47 11 no 0.156 0 0
1 34 VAL QG 7 no 100.0 100.0 17.434 17.439 0.006 19 0 no 0.090 0 0
1 38 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 LYS QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LEU QB 10 no 100.0 100.0 1.781 1.781 0.000 16 7 no 0.030 0 0
1 41 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.023 0 0
1 43 MET QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 VAL QG 21 no 0.0 0.0 0.000 0.005 0.005 12 2 no 0.105 0 0
1 46 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.029 0 0
1 47 CYS QB 69 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.141 0 0
1 49 ARG QD 47 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.044 0 0
1 50 MET QB 80 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 51 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.039 0 0
1 53 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.006 0 0
1 55 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.064 0 0
1 58 LEU QB 31 no 100.0 99.8 0.740 0.741 0.001 9 4 no 0.065 0 0
1 58 LEU QD 5 no 100.0 99.8 1.323 1.325 0.002 20 4 no 0.108 0 0
1 63 MET QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 66 HIS QB 42 no 0.0 0.0 0.000 0.006 0.006 6 0 no 0.158 0 0
1 67 LEU QB 20 no 100.0 99.9 4.176 4.179 0.003 12 2 no 0.102 0 0
1 67 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 68 VAL QG 25 no 100.0 0.0 0.000 0.004 0.004 10 0 no 0.083 0 0
1 70 LEU QB 14 no 100.0 99.8 1.583 1.587 0.004 14 2 no 0.089 0 0
1 70 LEU QD 79 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 73 LEU QB 29 no 85.0 99.8 0.242 0.243 0.001 10 2 no 0.067 0 0
1 73 LEU QD 36 no 100.0 0.0 0.000 0.003 0.003 8 2 no 0.119 0 0
1 74 LEU QB 40 no 100.0 99.9 2.376 2.378 0.002 7 2 no 0.090 0 0
1 74 LEU QD 35 no 0.0 0.0 0.000 0.001 0.001 8 2 no 0.067 0 0
1 75 PRO QD 64 no 100.0 99.7 0.409 0.410 0.001 2 0 no 0.068 0 0
1 77 TRP QB 55 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.079 0 0
1 78 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 LEU QD 48 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.070 0 0
1 79 SER QB 53 no 100.0 100.0 0.492 0.492 0.000 4 0 no 0.001 0 0
1 80 LEU QB 52 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.073 0 0
1 81 HIS QB 51 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.089 0 0
1 82 ARG QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 ARG QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 ILE QG 44 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.091 0 0
1 84 ARG QB 30 no 100.0 99.9 5.396 5.402 0.006 9 2 no 0.108 0 0
1 86 ASP QB 33 no 100.0 99.5 0.412 0.414 0.002 8 0 no 0.079 0 0
1 88 TYR QB 32 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.056 0 0
1 90 LYS QB 22 no 100.0 99.6 2.326 2.334 0.009 11 0 no 0.155 0 0
1 90 LYS QE 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 LEU QB 59 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.070 0 0
1 91 LEU QD 2 no 100.0 100.0 25.678 25.689 0.011 27 6 no 0.122 0 0
1 92 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.038 0 0
1 93 LYS QG 19 no 100.0 100.0 3.913 3.913 0.000 12 2 no 0.050 0 0
1 95 VAL QG 3 no 100.0 99.8 4.319 4.329 0.010 24 2 no 0.170 0 0
1 97 LEU QB 27 no 100.0 99.9 2.334 2.337 0.003 10 1 no 0.086 0 0
1 97 LEU QD 13 no 100.0 0.0 0.000 0.004 0.004 14 2 no 0.203 0 0
1 99 GLY QA 41 no 100.0 99.9 3.550 3.554 0.003 6 0 no 0.112 0 0
1 100 LEU QB 17 no 100.0 99.8 2.711 2.716 0.005 12 0 no 0.101 0 0
1 100 LEU QD 16 no 100.0 0.0 0.000 0.021 0.021 12 0 no 0.182 0 0
1 104 LEU QD 18 no 100.0 0.0 0.000 0.002 0.002 12 2 no 0.075 0 0
1 106 HIS QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 108 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 109 HIS QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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