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 |
|
|
375167 |
1ezt   |
4386 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ezt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 132
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 5.3
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 1.5
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 1.003
_Stereo_assign_list.Total_e_high_states 296.330
_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 5 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 6 SER QB 63 no 100.0 100.0 0.875 0.875 0.000 6 0 no 0.000 0 0
1 7 GLN QB 95 no 100.0 100.0 0.693 0.693 0.000 4 1 no 0.000 0 0
1 8 GLU QB 106 no 100.0 100.0 0.507 0.507 0.000 3 0 no 0.000 0 0
1 9 GLU QB 25 no 100.0 100.0 1.837 1.837 0.000 10 1 no 0.000 0 0
1 10 VAL QG 3 no 100.0 100.0 0.105 0.105 0.000 30 10 no 0.000 0 0
1 12 LYS QB 76 no 100.0 100.0 1.680 1.680 0.000 5 0 no 0.000 0 0
1 13 TRP QB 68 no 100.0 99.7 0.581 0.582 0.002 6 2 no 0.042 0 0
1 15 GLU QB 105 no 100.0 100.0 1.489 1.489 0.000 3 0 no 0.000 0 0
1 16 SER QB 24 no 100.0 100.0 2.445 2.445 0.000 10 1 no 0.000 0 0
1 17 LEU QB 104 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 17 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 33 7 no 0.000 0 0
1 18 GLU QB 67 no 100.0 100.0 0.981 0.981 0.000 6 2 no 0.000 0 0
1 19 ASN QB 22 no 100.0 100.0 2.843 2.843 0.000 10 0 no 0.000 0 0
1 20 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 20 LEU QD 8 no 100.0 100.0 0.616 0.616 0.000 21 9 no 0.000 0 0
1 21 ILE QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ASN QB 103 no 100.0 100.0 0.537 0.537 0.000 3 0 no 0.000 0 0
1 23 HIS QB 18 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 24 GLU QB 92 no 100.0 99.9 0.915 0.916 0.000 4 0 no 0.022 0 0
1 24 GLU QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 CYS QB 62 no 100.0 100.0 0.119 0.119 0.000 6 0 no 0.000 0 0
1 26 GLY QA 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 LEU QB 52 no 100.0 100.0 1.782 1.782 0.000 7 2 no 0.000 0 0
1 27 LEU QD 9 no 100.0 100.0 0.081 0.081 0.000 19 4 no 0.000 0 0
1 30 PHE QB 41 no 100.0 99.5 0.155 0.156 0.001 8 2 no 0.027 0 0
1 30 PHE QD 40 no 100.0 100.0 0.446 0.446 0.000 8 2 no 0.000 0 0
1 31 LYS QB 75 no 100.0 100.0 2.006 2.006 0.000 5 0 no 0.000 0 0
1 33 PHE QD 94 no 100.0 100.0 2.652 2.652 0.000 4 1 no 0.000 0 0
1 34 LEU QB 46 no 100.0 100.0 0.017 0.017 0.000 7 0 no 0.000 0 0
1 34 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 21 6 no 0.000 0 0
1 37 GLU QB 37 no 100.0 100.0 1.846 1.846 0.000 8 1 no 0.000 0 0
1 38 TYR QB 53 yes 100.0 27.8 0.115 0.415 0.300 7 4 yes 0.548 0 1
1 38 TYR QD 97 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 38 TYR QE 107 no 100.0 17.8 0.089 0.502 0.413 3 2 yes 0.709 0 1
1 39 SER QB 130 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 40 GLU QB 23 no 100.0 100.0 3.062 3.063 0.001 10 1 no 0.035 0 0
1 41 GLU QB 65 no 100.0 100.0 0.943 0.943 0.000 6 1 no 0.000 0 0
1 42 ASN QB 45 no 100.0 100.0 1.735 1.735 0.000 7 0 no 0.000 0 0
1 44 ASP QB 48 no 100.0 100.0 2.675 2.675 0.000 7 1 no 0.000 0 0
1 45 PHE QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 PHE QD 15 yes 100.0 100.0 24.691 24.691 0.000 14 3 no 0.000 0 0
1 45 PHE QE 125 yes 100.0 100.0 15.455 15.462 0.007 2 0 no 0.085 0 0
1 46 TRP QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 ILE QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 SER QB 74 no 100.0 100.0 0.529 0.529 0.000 5 0 no 0.000 0 0
1 51 GLU QB 61 no 100.0 100.0 0.520 0.520 0.000 6 0 no 0.000 0 0
1 52 TYR QB 27 no 100.0 99.9 0.467 0.468 0.001 10 2 no 0.024 0 0
1 52 TYR QD 33 yes 100.0 100.0 20.146 20.146 0.000 9 2 no 0.000 0 0
1 52 TYR QE 14 yes 100.0 100.0 52.513 52.513 0.000 15 4 no 0.000 0 0
1 53 LYS QB 73 no 100.0 100.0 2.191 2.191 0.000 5 0 no 0.000 0 0
1 54 LYS QB 72 no 100.0 100.0 0.552 0.552 0.000 5 0 no 0.000 0 0
1 56 LYS QB 87 no 100.0 97.4 0.572 0.587 0.015 4 0 no 0.124 0 0
1 57 SER QB 11 no 100.0 98.9 1.051 1.063 0.011 16 8 no 0.106 0 0
1 58 PRO QB 129 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 58 PRO QD 96 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 60 LYS QB 39 no 100.0 100.0 0.741 0.741 0.000 8 2 no 0.000 0 0
1 60 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 61 LEU QB 38 no 100.0 100.0 0.204 0.204 0.000 8 2 no 0.000 0 0
1 61 LEU QD 5 no 100.0 100.0 1.428 1.428 0.000 25 6 no 0.000 0 0
1 64 LYS QB 64 no 100.0 100.0 0.298 0.298 0.000 6 1 no 0.000 0 0
1 66 LYS QB 60 no 100.0 100.0 2.997 2.997 0.000 6 0 no 0.000 0 0
1 67 LYS QB 102 no 100.0 100.0 0.504 0.504 0.000 3 0 no 0.000 0 0
1 69 TYR QB 21 no 100.0 100.0 0.369 0.369 0.000 10 0 no 0.000 0 0
1 69 TYR QD 16 no 100.0 100.0 12.082 12.082 0.000 13 0 no 0.000 0 0
1 69 TYR QE 12 no 100.0 100.0 30.451 30.451 0.000 15 2 no 0.013 0 0
1 70 ASN QB 59 no 100.0 100.0 0.112 0.112 0.000 6 0 no 0.000 0 0
1 71 GLU QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 PHE QB 71 no 100.0 100.0 0.022 0.022 0.000 5 0 no 0.000 0 0
1 72 PHE QD 51 no 100.0 100.0 5.035 5.035 0.000 7 2 no 0.000 0 0
1 72 PHE QE 123 no 100.0 100.0 1.954 1.954 0.000 2 0 no 0.000 0 0
1 73 ILE QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 VAL QG 29 no 100.0 100.0 1.167 1.167 0.000 10 3 no 0.000 0 0
1 76 GLN QB 58 no 100.0 99.9 0.558 0.559 0.000 6 0 no 0.018 0 0
1 79 LYS QB 121 no 100.0 100.0 0.078 0.078 0.000 2 0 no 0.000 0 0
1 80 GLU QB 132 no 100.0 100.0 0.310 0.310 0.000 1 0 no 0.000 0 0
1 81 VAL QG 1 no 100.0 80.0 0.808 1.011 0.202 34 8 no 0.000 0 0
1 82 ASN QB 44 no 100.0 100.0 0.461 0.461 0.000 7 0 no 0.000 0 0
1 83 LEU QB 50 no 100.0 100.0 1.115 1.115 0.000 7 2 no 0.000 0 0
1 83 LEU QD 4 no 100.0 100.0 0.165 0.165 0.000 27 5 no 0.000 0 0
1 88 ARG QB 47 no 100.0 100.0 0.015 0.015 0.000 7 1 no 0.000 0 0
1 88 ARG QD 128 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 88 ARG QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 GLU QB 85 no 100.0 100.0 0.506 0.506 0.000 4 0 no 0.000 0 0
1 92 SER QB 79 no 100.0 100.0 0.493 0.493 0.000 5 2 no 0.000 0 0
1 93 ARG QB 70 no 100.0 100.0 3.132 3.132 0.000 5 0 no 0.000 0 0
1 93 ARG QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 ASN QB 31 no 100.0 100.0 0.744 0.744 0.000 9 1 no 0.000 0 0
1 95 MET QB 57 no 100.0 100.0 0.013 0.013 0.000 6 0 no 0.000 0 0
1 96 LEU QB 101 no 100.0 100.0 0.690 0.690 0.000 3 0 no 0.000 0 0
1 96 LEU QD 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 GLU QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 PRO QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 CYS QB 32 no 100.0 100.0 0.210 0.210 0.000 9 2 no 0.000 0 0
1 103 PHE QB 84 no 100.0 100.0 0.019 0.019 0.000 4 0 no 0.000 0 0
1 103 PHE QD 36 no 100.0 99.9 4.743 4.748 0.005 8 0 no 0.071 0 0
1 103 PHE QE 56 no 100.0 100.0 0.819 0.819 0.000 6 0 no 0.000 0 0
1 104 ASP QB 43 no 100.0 100.0 0.546 0.546 0.000 7 0 no 0.000 0 0
1 107 GLN QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 PHE QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 PHE QD 20 no 100.0 100.0 13.312 13.312 0.000 11 1 no 0.000 0 0
1 111 PHE QE 26 no 100.0 100.0 20.182 20.188 0.006 10 2 no 0.077 0 0
1 112 ASN QB 35 no 100.0 100.0 2.661 2.661 0.000 8 0 no 0.000 0 0
1 113 LEU QB 55 no 100.0 100.0 1.009 1.009 0.000 6 0 no 0.000 0 0
1 113 LEU QD 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 MET QB 49 no 100.0 100.0 0.528 0.528 0.000 7 2 no 0.000 0 0
1 114 MET QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 LYS QB 100 no 100.0 100.0 0.545 0.545 0.000 3 0 no 0.000 0 0
1 118 SER QB 93 no 100.0 100.0 1.441 1.441 0.000 4 1 no 0.000 0 0
1 119 TYR QD 78 no 100.0 21.2 0.009 0.045 0.035 5 2 no 0.187 0 0
1 119 TYR QE 30 no 100.0 99.9 2.158 2.160 0.002 10 5 no 0.042 0 0
1 120 ARG QB 83 no 100.0 100.0 0.019 0.019 0.000 4 0 no 0.000 0 0
1 121 ARG QB 112 no 100.0 100.0 0.069 0.069 0.000 2 0 no 0.000 0 0
1 122 PHE QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 PHE QD 77 no 100.0 100.0 3.284 3.284 0.000 5 2 no 0.000 0 0
1 122 PHE QE 80 no 100.0 100.0 8.257 8.257 0.000 5 3 no 0.000 0 0
1 123 LEU QB 110 no 100.0 100.0 0.013 0.013 0.000 2 0 no 0.000 0 0
1 123 LEU QD 6 no 100.0 100.0 0.693 0.693 0.000 21 5 no 0.000 0 0
1 124 LYS QB 69 no 100.0 100.0 0.021 0.021 0.000 5 0 no 0.000 0 0
1 126 ARG QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 PHE QB 81 no 100.0 100.0 0.015 0.015 0.000 4 0 no 0.000 0 0
1 127 PHE QD 109 yes 100.0 100.0 1.319 1.319 0.000 2 0 no 0.000 0 0
1 127 PHE QE 131 yes 100.0 100.0 0.287 0.287 0.000 1 0 no 0.000 0 0
1 128 TYR QB 66 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 128 TYR QD 17 no 100.0 100.0 5.485 5.485 0.000 13 6 no 0.000 0 0
1 128 TYR QE 19 no 100.0 100.0 7.096 7.096 0.000 12 4 no 0.000 0 0
1 129 LEU QB 99 no 100.0 100.0 0.009 0.009 0.000 3 0 no 0.000 0 0
1 129 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 17 2 no 0.000 0 0
1 130 ASP QB 98 no 100.0 100.0 0.557 0.557 0.000 3 0 no 0.000 0 0
1 131 LEU QB 34 no 100.0 100.0 0.537 0.537 0.000 9 4 no 0.000 0 0
1 131 LEU QD 13 no 100.0 100.0 0.043 0.043 0.000 15 4 no 0.000 0 0
1 133 ASN QB 108 no 100.0 100.0 0.476 0.476 0.000 2 0 no 0.000 0 0
stop_
save_
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