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 |
|
|
419319 |
2e9k   |
10149 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2e9k
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 138
_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 0.016
_Stereo_assign_list.Total_e_high_states 240.969
_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 ASP QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 9 ILE QG 74 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.034 0 0
1 10 ARG QB 107 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 10 ARG QG 126 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.014 0 0
1 11 PRO QB 138 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 11 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.014 0 0
1 13 LYS QG 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 LEU QB 45 no 100.0 100.0 0.418 0.418 0.000 11 4 no 0.001 0 0
1 14 LEU QD 3 no 100.0 100.0 17.985 17.985 0.000 34 11 no 0.012 0 0
1 15 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 15 LEU QD 7 no 100.0 100.0 10.730 10.730 0.000 30 11 no 0.021 0 0
1 17 TRP QB 48 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 18 CYS QB 26 no 100.0 100.0 0.480 0.480 0.000 16 4 no 0.000 0 0
1 19 GLN QB 60 no 100.0 100.0 2.224 2.224 0.000 9 0 no 0.002 0 0
1 19 GLN QE 56 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 19 GLN QG 76 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 20 GLN QB 44 no 100.0 100.0 0.693 0.693 0.000 11 4 no 0.000 0 0
1 20 GLN QE 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLN QG 73 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 21 GLN QB 72 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 21 GLN QE 83 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 21 GLN QG 71 no 100.0 100.0 0.616 0.616 0.000 8 0 no 0.001 0 0
1 23 GLU QB 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 23 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.041 0 0
1 25 TYR QB 23 no 100.0 100.0 0.503 0.503 0.000 17 4 no 0.000 0 0
1 26 GLN QB 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 GLN QG 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.062 0 0
1 27 HIS QB 125 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 28 VAL QG 4 no 100.0 100.0 15.569 15.569 0.000 32 7 no 0.000 0 0
1 29 ASN QB 82 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.016 0 0
1 29 ASN QD 106 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.016 0 0
1 30 VAL QG 1 no 100.0 100.0 25.571 25.571 0.000 37 12 no 0.000 0 0
1 32 ASP QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 33 LEU QD 11 no 100.0 100.0 8.945 8.945 0.000 26 9 no 0.000 0 0
1 36 SER QB 19 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 37 TRP QB 93 no 100.0 100.0 0.301 0.301 0.000 6 0 no 0.012 0 0
1 38 ARG QD 70 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 38 ARG QG 37 no 100.0 100.0 1.213 1.213 0.000 12 2 no 0.007 0 0
1 39 SER QB 100 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 41 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 41 LEU QD 6 no 100.0 100.0 16.148 16.148 0.000 31 11 no 0.003 0 0
1 43 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 43 LEU QD 2 no 100.0 100.0 19.696 19.696 0.000 34 4 no 0.000 0 0
1 44 CYS QB 29 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 46 ILE QG 25 no 100.0 100.0 2.509 2.509 0.000 16 0 no 0.002 0 0
1 47 ILE QG 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 ARG QB 69 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 49 ARG QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PHE QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 ARG QB 124 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 51 ARG QD 123 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 52 PRO QD 85 no 100.0 100.0 0.488 0.488 0.000 7 0 no 0.000 0 0
1 53 GLU QG 122 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.018 0 0
1 54 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 54 LEU QD 12 no 100.0 100.0 16.836 16.836 0.000 26 10 no 0.002 0 0
1 55 ILE QG 16 no 100.0 100.0 3.130 3.130 0.000 20 5 no 0.006 0 0
1 56 ASN QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 56 ASN QD 105 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.007 0 0
1 57 PHE QB 59 no 100.0 100.0 1.341 1.341 0.000 9 0 no 0.000 0 0
1 58 ASP QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0
1 60 LEU QB 28 no 100.0 100.0 1.964 1.964 0.000 15 8 no 0.005 0 0
1 60 LEU QD 9 no 100.0 100.0 10.398 10.398 0.000 28 7 no 0.000 0 0
1 61 ASN QB 68 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.023 0 0
1 61 ASN QD 50 no 100.0 99.6 0.965 0.969 0.004 10 3 no 0.152 0 0
1 62 GLU QG 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 63 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.014 0 0
1 64 ASP QB 30 no 100.0 100.0 1.929 1.929 0.000 14 3 no 0.001 0 0
1 66 VAL QG 13 no 100.0 100.0 9.534 9.534 0.000 22 2 no 0.004 0 0
1 67 GLU QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 ASN QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 ASN QD 22 no 100.0 100.0 0.891 0.891 0.000 18 7 no 0.003 0 0
1 69 ASN QB 14 no 100.0 100.0 1.052 1.052 0.000 22 5 no 0.000 0 0
1 69 ASN QD 17 no 100.0 100.0 2.033 2.033 0.000 19 3 no 0.000 0 0
1 70 GLN QB 49 no 100.0 100.0 0.665 0.665 0.000 10 2 no 0.062 0 0
1 70 GLN QE 84 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.062 0 0
1 70 GLN QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 71 LEU QD 21 no 100.0 100.0 7.988 7.988 0.000 18 7 no 0.002 0 0
1 73 PHE QB 40 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 74 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 75 VAL QG 5 no 100.0 100.0 33.060 33.060 0.000 31 7 no 0.047 0 0
1 77 GLU QB 61 no 100.0 100.0 0.314 0.314 0.000 9 2 no 0.000 0 0
1 78 ARG QB 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 78 ARG QG 67 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.036 0 0
1 79 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 79 GLU QG 121 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.027 0 0
1 80 PHE QB 20 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.031 0 0
1 82 ILE QG 35 no 100.0 100.0 5.123 5.123 0.000 13 4 no 0.001 0 0
1 83 PRO QB 137 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 83 PRO QD 90 no 100.0 100.0 0.706 0.706 0.000 6 0 no 0.004 0 0
1 84 PRO QB 38 no 100.0 100.0 0.928 0.928 0.000 12 3 no 0.000 0 0
1 84 PRO QD 34 no 100.0 100.0 2.518 2.518 0.000 13 4 no 0.003 0 0
1 85 VAL QG 8 no 100.0 100.0 3.656 3.656 0.000 28 7 no 0.005 0 0
1 88 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.004 0 0
1 89 LYS QG 98 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 90 GLU QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 MET QB 24 no 100.0 100.0 0.531 0.531 0.000 17 6 no 0.001 0 0
1 91 MET QG 47 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.008 0 0
1 93 SER QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 GLN QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 GLU QB 104 no 0.0 0.0 0.000 0.001 0.001 6 4 no 0.053 0 0
1 96 GLU QG 120 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.004 0 0
1 97 PRO QB 103 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.015 0 0
1 97 PRO QD 18 no 100.0 99.9 1.182 1.183 0.001 19 6 no 0.051 0 0
1 97 PRO QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.011 0 0
1 100 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.014 0 0
1 100 LEU QD 43 no 30.0 99.0 0.036 0.036 0.000 11 4 no 0.049 0 0
1 101 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.011 0 0
1 102 MET QB 65 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 102 MET QG 53 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.015 0 0
1 103 VAL QG 58 no 100.0 100.0 1.252 1.252 0.000 9 0 no 0.001 0 0
1 104 MET QB 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
1 104 MET QG 64 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 105 TYR QB 52 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 106 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 106 LEU QD 10 no 100.0 100.0 4.849 4.849 0.000 26 6 no 0.015 0 0
1 107 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 108 LYS QE 102 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.200 0 0
1 108 LYS QG 39 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.200 0 0
1 109 PHE QB 36 no 100.0 100.0 0.789 0.789 0.000 12 0 no 0.000 0 0
1 110 TYR QB 75 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0
1 111 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 112 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 112 LEU QD 15 no 100.0 100.0 3.197 3.198 0.000 21 6 no 0.031 0 0
1 113 PHE QB 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 114 ARG QB 31 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 114 ARG QD 101 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 114 ARG QG 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 117 PRO QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 PRO QD 87 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.075 0 0
1 118 LEU QD 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 119 ARG QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 120 PRO QD 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 VAL QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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