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 |
|
|
499784 |
2kxn   |
16920 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kxn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 96
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 7.3
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 7.3
_Stereo_assign_list.Model_count 12
_Stereo_assign_list.Total_e_low_states 158.297
_Stereo_assign_list.Total_e_high_states 184.654
_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 A Q5' 31 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 2 A Q5' 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 G Q5' 53 no 33.3 100.0 0.023 0.023 0.000 6 0 no 0.000 0 0
1 4 A Q5' 57 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
2 39 ASN QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 40 ARG QB 61 no 25.0 100.0 0.255 0.255 0.000 5 0 no 0.000 0 0
2 40 ARG QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 40 ARG QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 42 ASN QB 72 no 58.3 100.0 0.065 0.065 0.000 4 0 no 0.000 0 0
2 45 PRO QB 96 no 8.3 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
2 46 ASN QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 47 CYS QB 75 no 33.3 100.0 0.097 0.097 0.000 4 2 no 0.000 0 0
2 48 CYS QB 23 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
2 49 LEU QB 25 no 100.0 100.0 1.639 1.639 0.000 11 3 no 0.000 0 0
2 49 LEU QD 3 no 41.7 100.0 0.018 0.018 0.000 23 1 no 0.000 0 0
2 51 VAL QG 7 no 100.0 100.0 0.375 0.375 0.000 18 2 no 0.000 0 0
2 54 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 54 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.053 0 0
2 56 LEU QD 6 yes 91.7 45.1 0.402 0.892 0.490 18 2 yes 0.976 0 8
2 57 TYR QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 60 GLU QB 58 no 100.0 93.2 0.085 0.091 0.006 6 2 no 0.702 0 2
2 60 GLU QG 9 no 8.3 34.9 0.008 0.022 0.014 17 6 no 0.415 0 0
2 61 ARG QB 42 no 91.7 100.0 0.020 0.020 0.000 8 1 no 0.000 0 0
2 61 ARG QD 74 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
2 62 ASP QB 15 no 100.0 100.0 0.174 0.174 0.000 12 0 no 0.000 0 0
2 63 LEU QB 20 no 8.3 55.2 0.007 0.013 0.006 12 6 no 0.263 0 0
2 63 LEU QD 5 no 75.0 73.8 0.267 0.361 0.095 19 8 no 0.702 0 2
2 65 GLU QB 28 no 100.0 100.0 1.389 1.389 0.000 11 4 no 0.000 0 0
2 65 GLU QG 38 no 91.7 100.0 0.153 0.153 0.000 9 2 no 0.000 0 0
2 66 VAL QG 4 yes 100.0 87.6 0.124 0.142 0.018 21 7 no 0.460 0 0
2 67 PHE QB 19 no 100.0 100.0 0.962 0.962 0.000 12 4 no 0.000 0 0
2 68 SER QB 37 no 16.7 100.0 0.046 0.046 0.000 9 2 no 0.000 0 0
2 69 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 69 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
2 70 TYR QB 29 no 100.0 100.0 0.290 0.290 0.000 10 0 no 0.000 0 0
2 72 PRO QB 95 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 73 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
2 75 ASP QB 12 no 75.0 100.0 0.114 0.114 0.000 15 2 no 0.000 0 0
2 76 VAL QG 2 no 91.7 40.1 0.040 0.100 0.060 29 8 no 0.737 0 1
2 77 SER QB 10 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.000 0 0
2 78 ILE QG 8 no 100.0 0.0 0.000 0.000 0.000 17 4 no 0.000 0 0
2 79 VAL QG 11 no 66.7 62.4 0.202 0.324 0.122 15 2 no 0.912 0 2
2 80 TYR QB 52 no 41.7 0.7 0.042 6.431 6.389 6 0 yes 3.545 8 8
2 81 ASP QB 13 yes 75.0 13.4 5.339 39.904 34.565 14 0 yes 5.389 55 67
2 82 GLN QB 69 yes 100.0 78.3 0.475 0.606 0.131 4 0 no 0.867 0 2
2 82 GLN QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 83 GLN QB 77 no 16.7 100.0 0.019 0.019 0.000 3 0 no 0.000 0 0
2 83 GLN QG 60 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 85 ARG QB 48 yes 91.7 14.9 1.450 9.742 8.292 7 2 yes 3.060 21 33
2 85 ARG QD 45 no 50.0 3.8 2.423 63.637 61.214 8 4 yes 6.224 56 56
2 85 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 86 ARG QB 47 no 83.3 2.2 1.030 46.670 45.640 7 2 yes 5.212 24 24
2 87 SER QB 46 yes 91.7 65.4 1.838 2.812 0.974 7 0 yes 2.078 1 14
2 88 ARG QB 32 no 66.7 99.9 0.109 0.109 0.000 10 3 no 0.041 0 0
2 89 GLY QA 59 no 100.0 17.0 0.002 0.009 0.008 6 4 no 0.005 0 0
2 90 PHE QB 56 no 58.3 32.8 0.034 0.103 0.069 6 1 no 0.912 0 1
2 92 PHE QB 18 no 91.7 100.0 0.093 0.093 0.000 12 2 no 0.000 0 0
2 93 VAL QG 1 no 100.0 100.0 0.047 0.047 0.000 31 8 no 0.311 0 0
2 94 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
2 95 PHE QB 41 no 100.0 100.0 0.811 0.811 0.000 8 1 no 0.000 0 0
2 96 GLU QG 22 no 100.0 100.0 0.538 0.538 0.000 11 0 no 0.000 0 0
2 97 ASN QB 36 no 83.3 100.0 0.278 0.278 0.000 9 1 no 0.000 0 0
2 98 VAL QG 26 yes 83.3 98.1 2.051 2.091 0.040 11 4 no 0.508 0 1
2 99 ASP QB 67 no 100.0 100.0 0.068 0.068 0.000 4 0 no 0.000 0 0
2 100 ASP QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 102 LYS QB 55 no 100.0 98.2 2.086 2.125 0.038 6 1 no 0.508 0 1
2 102 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 103 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 105 LYS QB 66 no 91.7 98.1 0.254 0.259 0.005 4 0 no 0.241 0 0
2 105 LYS QG 21 no 16.7 100.0 0.048 0.048 0.000 11 0 no 0.000 0 0
2 106 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 107 ARG QB 34 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
2 107 ARG QG 40 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
2 109 ASN QB 16 no 100.0 100.0 0.090 0.090 0.000 12 1 no 0.000 0 0
2 110 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 111 MET QB 33 no 16.7 97.3 0.001 0.001 0.000 9 0 no 0.019 0 0
2 111 MET QG 24 no 8.3 100.0 0.000 0.000 0.000 11 2 no 0.000 0 0
2 112 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 112 GLU QG 35 no 16.7 100.0 0.004 0.004 0.000 9 1 no 0.000 0 0
2 113 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0
2 113 LEU QD 17 no 33.3 83.6 0.062 0.074 0.012 12 2 no 0.382 0 0
2 114 ASP QB 49 no 33.3 100.0 0.363 0.363 0.000 6 0 no 0.000 0 0
2 115 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 116 ARG QB 64 no 91.7 100.0 0.043 0.043 0.000 4 0 no 0.000 0 0
2 117 ARG QB 86 no 50.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
2 118 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
2 119 ARG QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 119 ARG QD 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 120 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 13 3 no 0.000 0 0
2 121 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 122 PHE QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 123 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 124 ILE QG 93 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 126 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 127 ARG QB 82 no 100.0 0.0 0.000 0.110 0.110 2 0 no 0.783 0 2
2 128 PRO QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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