Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
441405 | 2kat RC | 16030 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kat
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 117
_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 0.482
_Stereo_assign_list.Total_e_high_states 7.820
_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 GLN QB 35 no 0.0 0.0 0.000 0.030 0.030 8 4 no 0.265 0 0
1 2 GLN QE 87 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.031 0 0
1 4 ILE QG 78 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.074 0 0
1 6 GLU QB 77 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.060 0 0
1 7 ARG QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 LEU QD 9 no 85.0 100.0 0.107 0.107 0.000 20 6 no 0.004 0 0
1 9 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 GLU QG 116 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.156 0 0
1 11 MET QB 48 no 100.0 0.0 0.000 0.010 0.010 6 2 no 0.127 0 0
1 11 MET QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LEU QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.076 0 0
1 12 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 14 GLN QB 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.006 0 0
1 14 GLN QE 86 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 14 GLN QG 46 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.148 0 0
1 17 ASP QB 51 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.195 0 0
1 18 ASN QB 113 no 100.0 0.0 0.000 0.017 0.017 2 0 no 0.327 0 0
1 18 ASN QD 112 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.190 0 0
1 19 MET QG 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.019 0 0
1 20 LEU QD 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 23 PHE QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LEU QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LEU QD 2 no 30.0 99.9 0.201 0.201 0.000 32 4 no 0.061 0 0
1 26 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.003 0 0
1 27 LYS QB 31 no 0.0 0.0 0.000 0.002 0.002 8 4 no 0.069 0 0
1 27 LYS QD 109 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.081 0 0
1 27 LYS QE 30 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.075 0 0
1 27 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 TYR QB 21 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 31 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.056 0 0
1 31 GLU QG 72 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.346 0 0
1 32 HIS QB 107 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.089 0 0
1 33 GLU QB 106 no 100.0 98.5 0.079 0.080 0.001 2 0 no 0.097 0 0
1 33 GLU QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLN QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 PHE QB 44 no 100.0 99.6 0.123 0.123 0.000 6 0 no 0.086 0 0
1 36 ASP QB 71 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.141 0 0
1 39 LEU QB 23 no 85.0 93.5 0.029 0.031 0.002 10 4 no 0.075 0 0
1 39 LEU QD 12 no 5.0 100.0 0.003 0.003 0.000 17 5 no 0.000 0 0
1 40 PRO QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 PRO QD 19 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 40 PRO QG 102 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.165 0 0
1 41 HIS QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.003 0 0
1 43 ARG QB 100 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.183 0 0
1 46 LEU QB 43 no 100.0 100.0 0.016 0.016 0.000 6 0 no 0.000 0 0
1 46 LEU QD 3 no 95.0 100.0 1.227 1.227 0.000 29 7 no 0.030 0 0
1 47 ASP QB 42 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.132 0 0
1 49 ASP QB 50 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.106 0 0
1 50 PRO QB 81 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 50 PRO QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 52 TYR QB 80 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.167 0 0
1 53 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 54 VAL QG 10 no 100.0 100.0 2.225 2.226 0.001 18 0 no 0.086 0 0
1 56 TRP QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 57 LYS QB 36 no 15.0 8.3 0.003 0.031 0.028 8 5 no 0.564 0 1
1 57 LYS QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 TRP QB 29 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.032 0 0
1 59 LEU QB 68 no 75.0 99.4 0.069 0.069 0.000 4 0 no 0.047 0 0
1 59 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 13 5 no 0.000 0 0
1 60 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 61 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 61 LYS QD 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 LYS QE 22 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.111 0 0
1 61 LYS QG 98 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.210 0 0
1 63 LEU QB 65 no 100.0 99.3 0.008 0.008 0.000 4 0 no 0.027 0 0
1 63 LEU QD 11 no 65.0 99.8 0.186 0.186 0.000 18 5 no 0.061 0 0
1 64 GLN QB 97 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.084 0 0
1 64 GLN QE 84 no 0.0 0.0 0.000 0.000 0.000 4 4 no 0.043 0 0
1 64 GLN QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 ARG QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.073 0 0
1 71 GLY QA 79 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 74 GLN QE 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 76 TRP QB 28 no 100.0 96.3 0.017 0.018 0.001 8 4 no 0.037 0 0
1 77 GLU QB 64 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.056 0 0
1 77 GLU QG 27 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.082 0 0
1 79 GLY QA 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 LEU QB 63 no 100.0 56.5 0.023 0.041 0.018 4 0 no 0.202 0 0
1 80 LEU QD 6 no 10.0 86.0 0.008 0.009 0.001 22 2 no 0.080 0 0
1 84 GLN QB 18 no 100.0 0.0 0.000 0.007 0.007 12 6 no 0.085 0 0
1 84 GLN QE 83 no 100.0 0.0 0.000 0.002 0.002 4 4 no 0.085 0 0
1 84 GLN QG 17 no 100.0 0.0 0.000 0.002 0.002 12 6 no 0.075 0 0
1 86 ARG QB 41 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.111 0 0
1 86 ARG QD 62 no 100.0 0.0 0.000 0.033 0.033 4 0 no 0.711 0 1
1 86 ARG QG 40 no 100.0 0.0 0.000 0.026 0.026 6 0 no 0.338 0 0
1 87 GLY QA 92 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.133 0 0
1 88 ASP QB 20 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.061 0 0
1 89 GLN QB 26 no 100.0 0.0 0.000 0.021 0.021 8 4 no 0.186 0 0
1 89 GLN QE 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 GLN QG 16 no 0.0 0.0 0.000 0.005 0.005 12 6 no 0.113 0 0
1 90 GLN QB 24 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.029 0 0
1 90 GLN QE 82 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 91 VAL QG 7 no 100.0 99.4 0.057 0.057 0.000 22 6 no 0.080 0 0
1 92 VAL QG 1 no 55.0 100.0 0.034 0.034 0.000 35 8 no 0.005 0 0
1 93 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.076 0 0
1 94 GLU QB 53 no 100.0 93.1 0.188 0.202 0.014 5 0 no 0.147 0 0
1 94 GLU QG 39 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.190 0 0
1 95 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 LEU QD 4 no 100.0 100.0 1.877 1.878 0.000 27 4 no 0.052 0 0
1 97 VAL QG 15 no 50.0 100.0 0.040 0.040 0.000 12 0 no 0.000 0 0
1 98 PHE QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 LEU QB 117 no 70.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 99 LEU QD 8 no 50.0 100.0 0.491 0.491 0.000 22 7 no 0.023 0 0
1 100 ARG QB 58 no 100.0 81.8 0.041 0.050 0.009 4 0 no 0.114 0 0
1 100 ARG QG 57 no 65.0 67.8 0.132 0.195 0.063 4 0 no 0.419 0 0
1 102 LEU QB 90 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.147 0 0
1 102 LEU QD 5 no 50.0 99.5 0.072 0.072 0.000 24 4 no 0.043 0 0
1 104 ARG QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 105 GLU QB 52 no 100.0 73.2 0.082 0.112 0.030 5 0 no 0.201 0 0
1 105 GLU QG 38 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.089 0 0
1 106 ASP QB 25 no 100.0 0.0 0.000 0.017 0.017 8 0 no 0.193 0 0
1 108 LEU QB 37 no 100.0 0.0 0.000 0.025 0.025 6 0 no 0.133 0 0
1 108 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 GLU QG 54 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.225 0 0
1 110 HIS QB 89 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.223 0 0
1 111 HIS QB 88 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.100 0 0
stop_
save_