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 |
|
|
400171 |
1ujt   |
10102 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ujt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 124
_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 0.032
_Stereo_assign_list.Total_e_high_states 263.011
_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 7 GLY QA 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 10 VAL QG 40 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.172 0 0
1 11 GLN QB 86 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.172 0 0
1 12 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 GLU QG 78 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.124 0 0
1 14 LEU QB 9 no 100.0 99.9 1.076 1.076 0.001 24 6 no 0.060 0 0
1 14 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 15 GLY QA 42 no 100.0 100.0 3.002 3.002 0.000 12 6 no 0.026 0 0
1 16 ASP QB 51 no 100.0 100.0 0.402 0.402 0.000 10 1 no 0.000 0 0
1 17 VAL QG 63 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.012 0 0
1 18 LEU QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LEU QD 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 19 VAL QG 6 no 100.0 100.0 25.628 25.628 0.000 32 11 no 0.066 0 0
1 20 ARG QD 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ARG QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LEU QB 11 no 100.0 100.0 2.232 2.232 0.000 22 8 no 0.013 0 0
1 21 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.025 0 0
1 23 ASN QB 85 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.033 0 0
1 23 ASN QD 104 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.033 0 0
1 24 PRO QB 103 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.003 0 0
1 24 PRO QD 54 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.018 0 0
1 25 VAL QG 50 no 100.0 100.0 5.630 5.630 0.000 10 0 no 0.000 0 0
1 26 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.026 0 0
1 27 LEU QB 18 no 100.0 100.0 1.699 1.699 0.000 17 5 no 0.000 0 0
1 27 LEU QD 22 no 0.0 0.0 0.000 0.007 0.007 16 8 no 0.131 0 0
1 29 PRO QB 60 no 100.0 100.0 2.699 2.699 0.000 8 0 no 0.019 0 0
1 29 PRO QD 48 no 100.0 100.0 2.921 2.921 0.000 10 0 no 0.008 0 0
1 29 PRO QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 VAL QG 12 no 100.0 100.0 15.617 15.617 0.000 21 4 no 0.000 0 0
1 33 GLN QB 67 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 33 GLN QE 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 GLN QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 34 VAL QG 62 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 36 TRP QB 13 no 100.0 100.0 3.770 3.770 0.000 21 7 no 0.016 0 0
1 38 VAL QG 4 no 100.0 100.0 16.729 16.729 0.000 32 7 no 0.032 0 0
1 40 ARG QD 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 ARG QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 41 GLN QB 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.018 0 0
1 41 GLN QG 61 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.007 0 0
1 42 PRO QB 57 no 100.0 100.0 1.255 1.255 0.000 9 1 no 0.013 0 0
1 42 PRO QD 14 no 100.0 100.0 0.574 0.574 0.000 21 8 no 0.048 0 0
1 42 PRO QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLN QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 GLN QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 PHE QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 ILE QG 26 no 100.0 100.0 1.376 1.376 0.000 14 2 no 0.013 0 0
1 46 GLN QB 36 no 100.0 100.0 4.388 4.388 0.000 12 0 no 0.025 0 0
1 46 GLN QE 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLY QA 16 no 100.0 100.0 2.007 2.007 0.000 19 0 no 0.013 0 0
1 48 TYR QB 15 no 100.0 100.0 5.549 5.549 0.000 20 4 no 0.016 0 0
1 49 ARG QB 30 no 100.0 100.0 0.955 0.955 0.000 13 1 no 0.001 0 0
1 50 VAL QG 5 no 100.0 100.0 24.561 24.561 0.000 32 11 no 0.012 0 0
1 51 MET QB 20 no 100.0 100.0 1.314 1.314 0.000 16 1 no 0.007 0 0
1 51 MET QG 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 52 TYR QB 10 no 100.0 100.0 0.949 0.949 0.000 24 11 no 0.005 0 0
1 53 ARG QB 53 no 100.0 100.0 0.656 0.656 0.000 10 2 no 0.003 0 0
1 53 ARG QD 45 no 100.0 100.0 0.593 0.593 0.000 11 2 no 0.000 0 0
1 53 ARG QG 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 GLN QE 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 GLN QG 24 no 100.0 100.0 1.543 1.543 0.000 14 0 no 0.023 0 0
1 56 SER QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 57 GLY QA 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QB 38 no 100.0 100.0 1.219 1.219 0.000 12 2 no 0.021 0 0
1 58 LEU QD 70 no 100.0 100.0 2.172 2.172 0.000 7 2 no 0.037 0 0
1 59 GLN QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 GLN QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 64 TRP QB 44 no 100.0 100.0 3.062 3.062 0.000 11 1 no 0.036 0 0
1 65 GLN QB 35 no 100.0 100.0 0.263 0.263 0.000 12 0 no 0.001 0 0
1 66 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 66 ASN QD 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.005 0 0
1 67 LEU QD 8 no 100.0 100.0 15.726 15.726 0.000 28 5 no 0.011 0 0
1 68 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 70 LYS QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 VAL QG 34 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.118 0 0
1 74 GLU QB 72 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.093 0 0
1 75 ARG QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 75 ARG QD 124 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.009 0 0
1 75 ARG QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 VAL QG 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 79 LEU QD 2 no 100.0 100.0 21.857 21.857 0.000 37 14 no 0.002 0 0
1 80 VAL QG 17 no 100.0 100.0 13.736 13.736 0.000 18 2 no 0.000 0 0
1 81 ASN QD 123 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 82 LEU QB 32 no 100.0 100.0 2.098 2.098 0.000 13 3 no 0.001 0 0
1 82 LEU QD 3 no 100.0 100.0 11.266 11.266 0.000 33 10 no 0.003 0 0
1 83 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 GLY QA 31 no 100.0 100.0 3.343 3.343 0.000 13 3 no 0.005 0 0
1 86 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 88 TYR QB 122 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 90 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 91 LYS QB 37 no 100.0 100.0 2.409 2.409 0.000 12 2 no 0.011 0 0
1 91 LYS QE 47 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.019 0 0
1 92 VAL QG 1 no 100.0 100.0 25.439 25.439 0.000 43 15 no 0.025 0 0
1 93 ARG QB 83 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.049 0 0
1 93 ARG QD 102 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.003 0 0
1 93 ARG QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.070 0 0
1 94 PRO QB 46 no 100.0 100.0 1.676 1.676 0.000 11 3 no 0.033 0 0
1 94 PRO QD 23 no 100.0 100.0 3.044 3.044 0.000 15 7 no 0.049 0 0
1 94 PRO QG 28 no 100.0 100.0 1.650 1.650 0.000 14 5 no 0.000 0 0
1 95 TYR QB 84 no 100.0 100.0 0.602 0.602 0.000 6 3 no 0.019 0 0
1 97 ASN QB 58 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.111 0 0
1 97 ASN QD 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 98 GLU QB 69 no 85.0 99.8 0.645 0.646 0.001 7 0 no 0.099 0 0
1 98 GLU QG 88 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.132 0 0
1 99 PHE QB 56 no 100.0 99.7 0.870 0.872 0.002 9 0 no 0.127 0 0
1 100 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.003 0 0
1 100 GLN QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 101 GLY QA 19 no 100.0 100.0 2.778 2.778 0.000 17 12 no 0.032 0 0
1 102 MET QB 82 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 102 MET QG 52 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.126 0 0
1 103 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 104 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.012 0 0
1 106 SER QB 81 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 107 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.005 0 0
1 107 LYS QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 VAL QG 7 no 100.0 100.0 16.766 16.766 0.000 30 6 no 0.004 0 0
1 110 ARG QB 21 no 100.0 100.0 1.176 1.176 0.000 16 4 no 0.000 0 0
1 110 ARG QD 64 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 110 ARG QG 25 no 100.0 100.0 4.057 4.057 0.000 14 1 no 0.004 0 0
1 113 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.014 0 0
1 114 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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