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 |
|
|
394986 |
1rkn   |
4905 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1rkn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 72
_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 12
_Stereo_assign_list.Total_e_low_states 0.108
_Stereo_assign_list.Total_e_high_states 72.506
_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 5 LYS QB 70 no 100.0 100.0 1.807 1.807 0.000 1 0 no 0.006 0 0
1 7 LEU QB 54 no 66.7 100.0 0.917 0.917 0.000 2 0 no 0.014 0 0
1 7 LEU QD 21 no 41.7 100.0 0.077 0.077 0.000 4 0 no 0.008 0 0
1 9 LYS QE 69 no 91.7 100.0 1.270 1.271 0.000 1 0 no 0.051 0 0
1 10 GLU QB 11 no 50.0 99.9 0.131 0.131 0.000 6 3 no 0.021 0 0
1 11 PRO QB 72 no 100.0 99.5 0.193 0.194 0.001 1 1 no 0.043 0 0
1 11 PRO QD 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 14 LEU QB 68 no 91.7 80.3 0.002 0.003 0.001 1 0 no 0.090 0 0
1 14 LEU QD 22 no 8.3 100.0 0.029 0.029 0.000 4 1 no 0.000 0 0
1 15 ILE QG 52 no 100.0 100.0 0.938 0.939 0.000 2 0 no 0.055 0 0
1 18 ILE QG 51 no 83.3 100.0 0.453 0.453 0.000 2 0 no 0.004 0 0
1 20 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.011 0 0
1 21 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 VAL QG 15 no 100.0 100.0 3.223 3.223 0.000 5 0 no 0.034 0 0
1 24 LYS QB 67 no 83.3 100.0 0.139 0.139 0.000 1 0 no 0.000 0 0
1 25 LEU QB 7 no 66.7 97.7 0.512 0.524 0.012 7 1 no 0.175 0 0
1 25 LEU QD 2 no 100.0 99.9 5.562 5.570 0.008 30 4 no 0.101 0 0
1 26 MET QB 37 no 83.3 100.0 0.468 0.468 0.000 3 0 no 0.023 0 0
1 26 MET QG 36 no 25.0 99.8 0.030 0.030 0.000 3 0 no 0.021 0 0
1 27 TYR QB 10 no 91.7 99.1 0.133 0.134 0.001 6 1 no 0.064 0 0
1 28 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLN QE 56 no 100.0 99.5 0.818 0.822 0.004 2 1 no 0.126 0 0
1 31 PRO QB 48 no 58.3 100.0 0.014 0.014 0.000 2 0 no 0.000 0 0
1 31 PRO QD 66 no 100.0 100.0 0.015 0.015 0.000 1 0 no 0.192 0 0
1 32 MET QB 6 no 83.3 99.0 0.039 0.040 0.000 8 0 no 0.033 0 0
1 32 MET QG 5 no 91.7 99.9 0.404 0.405 0.001 12 1 no 0.062 0 0
1 35 ARG QB 35 no 100.0 99.9 2.513 2.517 0.004 3 0 no 0.107 0 0
1 36 LEU QB 65 no 25.0 100.0 0.206 0.206 0.000 1 0 no 0.023 0 0
1 36 LEU QD 34 no 91.7 100.0 0.574 0.574 0.000 3 0 no 0.027 0 0
1 37 LEU QD 33 no 100.0 100.0 2.169 2.169 0.000 3 0 no 0.025 0 0
1 39 VAL QG 64 no 66.7 100.0 0.511 0.511 0.000 1 0 no 0.000 0 0
1 42 PRO QB 63 no 83.3 99.7 1.534 1.539 0.005 1 0 no 0.195 0 0
1 42 PRO QG 62 no 91.7 100.0 1.984 1.984 0.001 1 0 no 0.060 0 0
1 51 VAL QG 32 no 50.0 100.0 0.623 0.623 0.000 3 0 no 0.033 0 0
1 56 PRO QB 31 no 91.7 99.8 1.720 1.723 0.003 3 0 no 0.088 0 0
1 59 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 63 LYS QG 30 no 100.0 99.9 1.867 1.868 0.001 3 0 no 0.057 0 0
1 66 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 GLU QB 61 no 25.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 68 ASN QD 29 no 8.3 100.0 0.001 0.001 0.000 3 0 no 0.002 0 0
1 71 LYS QB 14 no 100.0 99.9 2.593 2.595 0.002 5 0 no 0.113 0 0
1 71 LYS QG 46 no 100.0 100.0 1.516 1.517 0.000 2 0 no 0.040 0 0
1 72 ILE QG 28 no 100.0 100.0 1.248 1.248 0.000 3 0 no 0.011 0 0
1 74 VAL QG 1 no 66.7 93.7 0.007 0.007 0.000 35 6 no 0.032 0 0
1 75 GLU QB 45 no 91.7 100.0 0.396 0.396 0.000 2 0 no 0.023 0 0
1 76 PHE QB 24 no 91.7 100.0 0.086 0.086 0.000 4 2 no 0.006 0 0
1 77 ASP QB 27 no 100.0 99.8 1.603 1.607 0.004 3 0 no 0.122 0 0
1 78 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLY QA 60 no 100.0 78.0 0.004 0.005 0.001 1 0 no 0.189 0 0
1 80 GLN QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 80 GLN QG 13 no 66.7 99.6 0.362 0.363 0.001 5 0 no 0.073 0 0
1 85 TYR QB 26 no 91.7 99.8 2.246 2.252 0.005 3 0 no 0.115 0 0
1 86 GLY QA 42 no 33.3 97.7 0.017 0.018 0.000 2 0 no 0.051 0 0
1 87 ARG QB 59 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.005 0 0
1 87 ARG QD 41 no 66.7 89.8 0.146 0.162 0.016 2 0 no 0.279 0 0
1 88 TRP QB 4 no 100.0 100.0 0.002 0.002 0.000 12 0 no 0.076 0 0
1 89 LEU QB 25 no 100.0 99.9 2.868 2.872 0.004 3 0 no 0.106 0 0
1 89 LEU QD 9 no 100.0 99.8 2.412 2.416 0.004 6 1 no 0.085 0 0
1 91 TYR QB 19 no 8.3 91.0 0.002 0.002 0.000 4 0 no 0.043 0 0
1 92 ILE QG 58 no 100.0 100.0 1.118 1.118 0.000 1 0 no 0.038 0 0
1 93 TYR QB 18 no 100.0 99.2 0.428 0.431 0.003 4 0 no 0.076 0 0
1 95 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 96 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 VAL QG 12 no 100.0 100.0 4.806 4.806 0.000 5 0 no 0.037 0 0
1 101 GLU QB 17 no 100.0 99.9 1.117 1.118 0.002 4 0 no 0.073 0 0
1 103 LEU QB 55 no 66.7 99.8 0.975 0.977 0.002 2 1 no 0.095 0 0
1 103 LEU QD 16 no 91.7 100.0 1.936 1.936 0.000 5 1 no 0.036 0 0
1 104 VAL QG 8 no 100.0 99.9 1.809 1.811 0.001 6 1 no 0.070 0 0
1 105 ARG QG 71 no 83.3 100.0 1.079 1.079 0.000 1 1 no 0.021 0 0
1 106 GLN QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 106 GLN QE 23 no 91.7 99.6 0.920 0.924 0.004 4 2 no 0.089 0 0
1 108 LEU QD 3 no 100.0 99.9 11.827 11.839 0.012 17 2 no 0.216 0 0
stop_
save_
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