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 |
|
|
443826 |
2kfp   |
16186 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kfp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 104
_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 0.221
_Stereo_assign_list.Total_e_high_states 145.625
_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 1 MET QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 1 MET QG 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.031 0 0
1 3 ARG QB 104 no 50.0 99.9 0.075 0.075 0.000 1 1 no 0.030 0 0
1 3 ARG QD 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 3 ARG QG 46 no 100.0 0.0 0.000 0.005 0.005 6 2 no 0.255 0 0
1 4 GLN QE 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 GLN QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.031 0 0
1 5 GLN QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 PHE QB 45 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 8 ASP QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 TYR QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLN QB 23 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.041 0 0
1 11 GLN QE 31 no 80.0 99.8 1.098 1.101 0.003 8 2 no 0.139 0 0
1 12 LYS QB 53 no 35.0 98.9 0.044 0.045 0.000 5 0 no 0.047 0 0
1 12 LYS QE 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 13 LYS QE 65 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 13 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 18 PRO QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.032 0 0
1 21 PRO QD 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLU QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 GLU QG 25 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.076 0 0
1 24 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 24 LYS QD 64 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.076 0 0
1 24 LYS QE 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 24 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 26 PRO QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 VAL QG 4 no 100.0 99.9 4.609 4.612 0.003 32 6 no 0.114 0 0
1 31 PHE QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ASN QD 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0
1 42 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 42 LEU QD 12 no 75.0 99.9 5.508 5.514 0.006 20 11 no 0.125 0 0
1 43 LEU QB 20 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.086 0 0
1 43 LEU QD 1 no 100.0 99.9 9.300 9.312 0.012 42 10 no 0.255 0 0
1 44 MET QG 67 no 55.0 99.8 0.150 0.151 0.000 3 3 no 0.068 0 0
1 46 ILE QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 PRO QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 47 PRO QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ILE QG 21 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.133 0 0
1 53 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 LYS QD 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 59 VAL QG 7 no 100.0 99.8 4.724 4.735 0.011 30 3 no 0.242 0 0
1 60 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 61 VAL QG 8 no 100.0 100.0 17.269 17.270 0.001 30 4 no 0.069 0 0
1 64 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.067 0 0
1 64 LEU QD 10 no 100.0 99.8 14.446 14.478 0.032 25 8 no 0.288 0 0
1 65 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LYS QE 48 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.123 0 0
1 65 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 66 VAL QG 3 no 100.0 99.9 12.108 12.121 0.013 35 7 no 0.158 0 0
1 67 GLN QB 47 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 67 GLN QE 26 no 100.0 0.0 0.000 0.000 0.000 10 10 no 0.058 0 0
1 67 GLN QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 LEU QD 13 no 100.0 100.0 8.744 8.747 0.004 19 3 no 0.113 0 0
1 71 VAL QG 5 no 100.0 100.0 14.775 14.781 0.006 31 8 no 0.183 0 0
1 74 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 74 LEU QD 11 no 100.0 99.6 10.514 10.554 0.039 20 4 no 0.313 0 0
1 75 ARG QD 30 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 75 ARG QG 14 no 100.0 0.0 0.000 0.008 0.008 16 2 no 0.201 0 0
1 76 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LYS QD 66 no 100.0 100.0 0.029 0.029 0.000 3 0 no 0.392 0 0
1 76 LYS QE 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 76 LYS QG 36 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.261 0 0
1 77 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLY QA 103 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 82 PRO QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 PRO QD 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 LYS QE 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 89 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.038 0 0
1 90 HIS QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 VAL QG 27 no 100.0 100.0 3.233 3.233 0.000 9 0 no 0.035 0 0
1 95 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 95 LEU QD 6 no 100.0 100.0 6.972 6.972 0.000 31 10 no 0.065 0 0
1 96 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 LEU QD 2 no 100.0 100.0 9.137 9.140 0.003 35 4 no 0.152 0 0
1 97 ASN QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 PRO QD 102 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 99 PRO QG 72 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.365 0 0
1 100 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.049 0 0
1 100 LEU QD 9 no 100.0 99.9 18.124 18.137 0.013 28 6 no 0.206 0 0
1 101 GLY QA 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 104 GLU QB 41 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.069 0 0
1 104 GLU QG 71 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.221 0 0
1 105 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 LEU QD 15 no 100.0 99.8 3.679 3.686 0.007 15 0 no 0.178 0 0
1 109 ILE QG 18 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 110 GLU QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 112 SER QB 22 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.145 0 0
1 113 PHE QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 115 LEU QB 19 no 100.0 0.0 0.000 0.004 0.004 12 4 no 0.200 0 0
1 115 LEU QD 17 no 100.0 0.0 0.000 0.004 0.004 14 8 no 0.150 0 0
1 117 ARG QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 ARG QG 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 118 LEU QD 16 no 75.0 98.4 0.865 0.880 0.015 14 0 no 0.318 0 0
1 119 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 119 GLU QG 33 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.234 0 0
stop_
save_
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