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 |
|
|
584641 |
2mur   |
25230 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mur
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 10
_Stereo_assign_list.Total_e_low_states 0.041
_Stereo_assign_list.Total_e_high_states 148.650
_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 LEU QD 5 no 100.0 100.0 6.695 6.695 0.000 46 11 no 0.019 0 0
1 9 ARG QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 SER QB 19 no 100.0 99.9 0.909 0.910 0.001 27 6 no 0.057 0 0
1 11 CYS QB 8 no 100.0 100.0 1.352 1.352 0.000 34 4 no 0.045 0 0
1 12 PRO QB 61 no 100.0 99.9 0.393 0.393 0.000 12 2 no 0.036 0 0
1 12 PRO QD 96 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 12 PRO QG 73 no 100.0 100.0 0.639 0.639 0.000 10 0 no 0.000 0 0
1 13 MET QB 115 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 13 MET QG 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 CYS QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 GLN QB 81 no 100.0 99.9 1.519 1.520 0.001 8 2 no 0.057 0 0
1 15 GLN QE 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LYS QB 53 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.042 0 0
1 16 LYS QD 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 17 GLU QG 67 no 90.0 100.0 0.631 0.631 0.000 11 4 no 0.008 0 0
1 18 PHE QB 31 no 100.0 99.9 3.444 3.447 0.003 23 8 no 0.076 0 0
1 20 PRO QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 LEU QB 27 no 100.0 100.0 5.651 5.651 0.000 24 7 no 0.000 0 0
1 22 LEU QD 13 no 100.0 0.0 0.000 0.003 0.003 30 10 no 0.157 0 0
1 24 GLN QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 25 LEU QD 59 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.034 0 0
1 26 ASP QB 37 no 100.0 0.0 0.000 0.006 0.006 20 10 no 0.127 0 0
1 27 VAL QG 3 no 100.0 100.0 27.823 27.824 0.000 69 18 no 0.043 0 0
1 28 ASP QB 102 no 100.0 100.0 3.003 3.003 0.000 5 0 no 0.000 0 0
1 30 HIS QB 51 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.025 0 0
1 31 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 31 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 33 GLN QE 91 no 100.0 100.0 0.815 0.815 0.000 6 0 no 0.003 0 0
1 34 CYS QB 23 no 100.0 100.0 0.414 0.414 0.000 25 2 no 0.003 0 0
1 35 LEU QB 100 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 35 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 20 2 no 0.026 0 0
1 37 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 GLU QG 72 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.156 0 0
1 40 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 ASP QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 42 VAL QG 78 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0
2 3 MET QB 58 no 100.0 100.0 1.028 1.028 0.000 12 0 no 0.000 0 0
2 3 MET QG 9 no 100.0 100.0 2.230 2.230 0.000 33 3 no 0.020 0 0
2 4 GLN QB 33 no 100.0 100.0 1.016 1.017 0.000 21 4 no 0.031 0 0
2 4 GLN QE 55 no 100.0 100.0 0.484 0.484 0.000 14 7 no 0.005 0 0
2 4 GLN QG 30 no 100.0 100.0 2.376 2.376 0.000 23 3 no 0.015 0 0
2 5 ILE QG 28 no 100.0 100.0 1.442 1.442 0.000 23 2 no 0.000 0 0
2 6 PHE QB 42 no 100.0 100.0 3.583 3.584 0.000 17 1 no 0.028 0 0
2 7 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 30 0 no 0.000 0 0
2 8 LYS QB 116 no 100.0 100.0 1.081 1.081 0.000 3 0 no 0.000 0 0
2 8 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
2 10 LEU QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 10 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.009 0 0
2 12 GLY QA 66 no 100.0 100.0 0.443 0.443 0.000 11 0 no 0.009 0 0
2 13 LYS QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 15 ILE QG 21 no 100.0 100.0 2.342 2.342 0.000 26 1 no 0.020 0 0
2 17 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
2 17 LEU QD 2 no 100.0 100.0 7.036 7.037 0.001 69 13 no 0.063 0 0
2 18 GLU QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 19 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 36 12 no 0.000 0 0
2 20 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 20 GLU QG 57 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.056 0 0
2 21 PRO QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 21 PRO QG 71 no 100.0 100.0 1.606 1.606 0.000 10 0 no 0.001 0 0
2 22 SER QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 23 ASP QB 10 no 100.0 100.0 1.313 1.313 0.000 32 12 no 0.018 0 0
2 25 ILE QG 84 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 27 ASN QB 12 no 100.0 100.0 1.243 1.243 0.000 30 8 no 0.012 0 0
2 27 ASN QD 56 no 100.0 100.0 0.601 0.601 0.000 13 6 no 0.012 0 0
2 28 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 18 2 no 0.000 0 0
2 29 LYS QB 44 no 100.0 100.0 1.286 1.286 0.000 17 3 no 0.000 0 0
2 31 LYS QB 99 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 31 LYS QD 87 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.098 0 0
2 31 LYS QE 54 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.012 0 0
2 31 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 32 ILE QG 83 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 33 GLN QB 18 no 100.0 100.0 0.896 0.896 0.000 27 5 no 0.012 0 0
2 33 GLN QE 24 no 100.0 100.0 5.815 5.816 0.001 25 14 no 0.025 0 0
2 33 GLN QG 36 no 100.0 100.0 0.347 0.347 0.000 20 8 no 0.000 0 0
2 35 LYS QB 38 no 100.0 100.0 1.966 1.966 0.000 19 2 no 0.023 0 0
2 36 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 37 GLY QA 74 no 100.0 100.0 0.775 0.775 0.000 10 4 no 0.000 0 0
2 38 ILE QG 98 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 39 PRO QB 49 no 100.0 100.0 2.467 2.468 0.001 15 5 no 0.046 0 0
2 39 PRO QD 16 no 100.0 100.0 3.153 3.153 0.000 28 11 no 0.052 0 0
2 40 PRO QB 52 no 100.0 100.0 1.782 1.782 0.001 14 3 no 0.047 0 0
2 40 PRO QG 70 no 100.0 100.0 2.003 2.003 0.000 10 0 no 0.000 0 0
2 41 ASP QB 103 no 100.0 100.0 0.368 0.368 0.000 5 1 no 0.000 0 0
2 42 GLN QB 22 no 100.0 100.0 1.870 1.870 0.000 26 10 no 0.005 0 0
2 42 GLN QE 20 no 100.0 99.9 1.892 1.894 0.002 27 11 no 0.055 0 0
2 43 GLN QE 14 no 100.0 100.0 2.776 2.776 0.000 29 5 no 0.025 0 0
2 43 GLN QG 29 no 100.0 100.0 4.486 4.486 0.000 23 3 no 0.047 0 0
2 44 ARG QB 82 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 44 ARG QD 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 44 ARG QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 45 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.024 0 0
2 45 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
2 46 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.046 0 0
2 47 PHE QB 39 no 100.0 100.0 1.586 1.586 0.000 19 5 no 0.028 0 0
2 49 GLY QA 26 no 100.0 99.6 2.397 2.408 0.010 24 6 no 0.135 0 0
2 52 LEU QB 43 no 100.0 100.0 2.861 2.861 0.000 17 2 no 0.010 0 0
2 52 LEU QD 1 no 100.0 100.0 7.739 7.741 0.002 82 19 no 0.091 0 0
2 53 GLU QB 105 no 100.0 100.0 0.744 0.744 0.000 4 0 no 0.003 0 0
2 56 ARG QB 62 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.045 0 0
2 56 ARG QG 45 no 100.0 100.0 2.943 2.943 0.001 17 4 no 0.041 0 0
2 58 LEU QB 32 no 100.0 100.0 4.121 4.121 0.000 22 1 no 0.021 0 0
2 58 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 36 6 no 0.044 0 0
2 60 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.007 0 0
2 61 TYR QB 17 no 100.0 100.0 1.258 1.258 0.000 27 4 no 0.000 0 0
2 62 ASN QB 47 no 100.0 100.0 0.827 0.827 0.000 16 4 no 0.000 0 0
2 62 ASN QD 85 no 100.0 100.0 0.445 0.445 0.000 7 4 no 0.000 0 0
2 63 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0
2 64 GLN QB 93 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 64 GLN QE 75 no 100.0 100.0 1.065 1.065 0.000 9 4 no 0.005 0 0
2 65 LYS QB 65 no 100.0 100.0 0.482 0.482 0.000 11 0 no 0.000 0 0
2 66 GLU QB 64 no 100.0 100.0 2.264 2.264 0.000 11 0 no 0.014 0 0
2 67 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 69 LEU QB 101 no 100.0 100.0 1.613 1.613 0.000 5 0 no 0.000 0 0
2 69 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 24 4 no 0.000 0 0
2 70 HIS QB 68 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 71 LEU QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 71 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.025 0 0
2 72 VAL QG 4 no 100.0 100.0 5.269 5.269 0.000 62 10 no 0.020 0 0
2 73 LEU QB 97 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 73 LEU QD 15 no 0.0 0.0 0.000 0.000 0.000 28 10 no 0.015 0 0
2 74 ARG QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 74 ARG QD 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
2 75 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.055 0 0
stop_
save_
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