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 |
|
|
400131 |
1uju   |
10103 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1uju
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 119
_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 0.054
_Stereo_assign_list.Total_e_high_states 337.256
_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 8 PRO QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 GLY QA 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LEU QD 42 no 100.0 100.0 10.470 10.470 0.000 16 4 no 0.024 0 0
1 11 ARG QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ARG QD 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.024 0 0
1 12 GLU QB 74 no 100.0 100.0 1.382 1.382 0.000 9 2 no 0.000 0 0
1 12 GLU QG 30 no 100.0 100.0 1.363 1.363 0.000 19 4 no 0.042 0 0
1 13 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.005 0 0
1 13 LEU QD 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 ILE QG 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 16 GLN QB 70 no 100.0 99.4 1.827 1.837 0.010 10 0 no 0.119 0 0
1 16 GLN QE 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 17 LYS QB 21 no 100.0 99.9 1.108 1.108 0.001 21 8 no 0.066 0 0
1 17 LYS QD 5 no 100.0 100.0 1.594 1.594 0.000 29 14 no 0.020 0 0
1 17 LYS QG 24 no 100.0 100.0 2.213 2.213 0.000 20 5 no 0.054 0 0
1 19 PRO QB 97 no 100.0 100.0 0.722 0.722 0.000 5 0 no 0.000 0 0
1 19 PRO QD 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 19 PRO QG 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 GLU QB 33 no 100.0 100.0 5.580 5.580 0.000 19 8 no 0.030 0 0
1 21 GLU QG 15 no 100.0 100.0 2.158 2.158 0.000 23 7 no 0.011 0 0
1 22 ARG QB 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 LEU QB 14 no 100.0 100.0 3.813 3.815 0.001 23 6 no 0.066 0 0
1 23 LEU QD 49 no 100.0 0.0 0.000 0.004 0.004 14 2 no 0.271 0 0
1 25 ILE QG 67 no 100.0 99.9 0.433 0.433 0.000 11 2 no 0.047 0 0
1 26 SER QB 8 no 100.0 99.9 0.715 0.716 0.001 26 8 no 0.083 0 0
1 27 ILE QG 41 no 100.0 100.0 3.923 3.923 0.000 16 3 no 0.017 0 0
1 28 ARG QB 44 no 100.0 100.0 2.134 2.134 0.000 16 5 no 0.027 0 0
1 28 ARG QG 53 no 100.0 100.0 1.377 1.377 0.000 14 5 no 0.022 0 0
1 29 GLY QA 59 no 100.0 100.0 1.008 1.008 0.000 12 3 no 0.005 0 0
1 30 GLY QA 11 no 100.0 99.8 1.699 1.702 0.003 25 8 no 0.101 0 0
1 32 ARG QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ARG QD 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 HIS QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 37 ASN QB 66 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.028 0 0
1 37 ASN QD 112 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.028 0 0
1 38 PRO QD 96 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 39 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.039 0 0
1 41 PRO QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 41 PRO QD 47 no 100.0 100.0 1.808 1.809 0.000 15 4 no 0.039 0 0
1 43 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 44 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.070 0 0
1 44 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.052 0 0
1 45 GLY QA 29 no 100.0 99.9 1.213 1.214 0.001 19 4 no 0.052 0 0
1 46 ILE QG 38 no 100.0 100.0 0.751 0.751 0.000 17 6 no 0.044 0 0
1 47 PHE QB 64 no 100.0 100.0 1.984 1.984 0.000 12 4 no 0.023 0 0
1 48 ILE QG 18 no 100.0 100.0 4.433 4.433 0.000 21 3 no 0.018 0 0
1 49 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.035 0 0
1 50 LYS QB 32 no 100.0 100.0 3.808 3.809 0.000 19 8 no 0.046 0 0
1 50 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.028 0 0
1 51 VAL QG 39 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.019 0 0
1 52 SER QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 53 PRO QB 86 no 100.0 100.0 0.964 0.964 0.000 6 0 no 0.027 0 0
1 53 PRO QD 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 GLY QA 58 no 100.0 100.0 1.188 1.188 0.000 12 0 no 0.029 0 0
1 59 ARG QB 62 no 100.0 99.9 1.603 1.605 0.002 12 4 no 0.111 0 0
1 59 ARG QD 52 no 0.0 0.0 0.000 0.001 0.001 14 4 no 0.105 0 0
1 59 ARG QG 40 no 100.0 100.0 2.845 2.845 0.000 16 3 no 0.019 0 0
1 60 ASP QB 7 no 100.0 100.0 1.468 1.468 0.000 26 6 no 0.025 0 0
1 62 ARG QB 56 no 100.0 100.0 4.065 4.065 0.000 13 2 no 0.010 0 0
1 62 ARG QD 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 63 LEU QB 37 no 100.0 100.0 0.365 0.365 0.000 17 6 no 0.022 0 0
1 63 LEU QD 50 no 100.0 100.0 2.123 2.123 0.000 14 3 no 0.039 0 0
1 64 ARG QB 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 64 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.034 0 0
1 65 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.045 0 0
1 66 GLY QA 102 no 100.0 100.0 0.884 0.884 0.000 4 0 no 0.012 0 0
1 67 LEU QB 22 no 100.0 100.0 5.438 5.439 0.001 20 4 no 0.061 0 0
1 67 LEU QD 26 no 100.0 0.0 0.000 0.001 0.001 20 8 no 0.066 0 0
1 68 ARG QB 28 no 100.0 100.0 0.849 0.849 0.000 19 4 no 0.021 0 0
1 68 ARG QD 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 ARG QG 46 no 100.0 100.0 0.986 0.986 0.000 15 2 no 0.019 0 0
1 69 LEU QB 20 no 100.0 99.9 3.551 3.554 0.003 21 8 no 0.060 0 0
1 69 LEU QD 6 no 100.0 100.0 16.439 16.440 0.001 27 7 no 0.043 0 0
1 70 LEU QB 61 no 100.0 100.0 1.038 1.038 0.000 12 4 no 0.000 0 0
1 70 LEU QD 83 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 71 GLU QB 36 no 100.0 100.0 1.772 1.772 0.000 17 5 no 0.000 0 0
1 72 VAL QG 10 no 100.0 100.0 29.217 29.218 0.001 25 4 no 0.060 0 0
1 73 ASN QB 65 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 73 ASN QD 3 no 100.0 100.0 2.047 2.047 0.000 32 13 no 0.026 0 0
1 74 GLN QB 82 no 100.0 99.8 2.017 2.021 0.004 6 0 no 0.075 0 0
1 74 GLN QE 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 74 GLN QG 75 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.027 0 0
1 75 GLN QB 34 no 100.0 99.9 1.848 1.849 0.001 19 9 no 0.051 0 0
1 75 GLN QE 111 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.042 0 0
1 75 GLN QG 95 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.019 0 0
1 76 SER QB 55 no 100.0 100.0 0.574 0.574 0.000 13 1 no 0.016 0 0
1 77 LEU QB 110 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 77 LEU QD 31 no 100.0 100.0 5.455 5.455 0.000 19 5 no 0.004 0 0
1 78 LEU QD 51 no 100.0 0.0 0.000 0.008 0.008 14 4 no 0.308 0 0
1 79 GLY QA 80 no 100.0 0.0 0.000 0.001 0.001 8 6 no 0.099 0 0
1 80 LEU QD 19 no 100.0 100.0 20.172 20.172 0.000 21 4 no 0.027 0 0
1 82 HIS QB 43 no 100.0 100.0 1.565 1.565 0.000 16 5 no 0.032 0 0
1 83 GLY QA 48 no 100.0 100.0 3.918 3.918 0.000 15 5 no 0.028 0 0
1 84 GLU QB 16 no 100.0 100.0 2.229 2.229 0.000 22 3 no 0.004 0 0
1 86 VAL QG 1 no 100.0 100.0 51.066 51.066 0.000 42 14 no 0.015 0 0
1 87 GLN QE 73 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 88 LEU QB 54 no 100.0 100.0 0.407 0.407 0.000 14 6 no 0.000 0 0
1 88 LEU QD 4 no 100.0 100.0 7.454 7.454 0.000 29 12 no 0.038 0 0
1 89 LEU QB 57 no 100.0 100.0 3.024 3.024 0.000 13 5 no 0.002 0 0
1 89 LEU QD 35 no 100.0 100.0 14.880 14.880 0.000 17 5 no 0.011 0 0
1 90 ARG QB 94 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.022 0 0
1 90 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.009 0 0
1 92 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 24 12 no 0.016 0 0
1 93 GLY QA 81 no 100.0 100.0 0.414 0.415 0.000 7 0 no 0.046 0 0
1 94 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 96 LEU QB 25 no 100.0 100.0 0.898 0.898 0.000 20 8 no 0.032 0 0
1 96 LEU QD 2 no 100.0 100.0 15.492 15.493 0.001 38 11 no 0.067 0 0
1 98 VAL QG 13 no 100.0 100.0 7.858 7.858 0.000 23 2 no 0.034 0 0
1 99 LEU QB 17 no 100.0 100.0 6.265 6.265 0.000 22 9 no 0.039 0 0
1 99 LEU QD 9 no 100.0 100.0 33.187 33.187 0.000 26 11 no 0.021 0 0
1 100 VAL QG 27 no 100.0 100.0 22.569 22.570 0.000 19 3 no 0.044 0 0
1 101 CYS QB 71 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.031 0 0
1 102 ASP QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 GLY QA 60 no 100.0 100.0 1.554 1.554 0.000 12 4 no 0.016 0 0
1 105 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 GLY QA 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0
stop_
save_
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