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 |
|
|
420289 |
2eef   |
10165 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2eef
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 150
_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 0.031
_Stereo_assign_list.Total_e_high_states 421.087
_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 9 GLU QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLU QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 PHE QB 40 no 100.0 100.0 0.325 0.325 0.000 12 4 no 0.036 0 0
1 14 VAL QG 13 no 100.0 100.0 12.957 12.957 0.000 23 3 no 0.009 0 0
1 15 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 15 LEU QD 9 no 100.0 100.0 8.190 8.190 0.000 29 7 no 0.007 0 0
1 16 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 17 PHE QB 106 no 100.0 100.0 1.393 1.393 0.000 5 0 no 0.005 0 0
1 19 GLN QB 30 no 100.0 100.0 4.054 4.054 0.000 13 0 no 0.017 0 0
1 19 GLN QE 62 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 20 PRO QB 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 PRO QD 150 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 21 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 23 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 24 TYR QB 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 LEU QB 46 no 100.0 100.0 0.574 0.574 0.000 11 4 no 0.000 0 0
1 25 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.001 0 0
1 26 ASP QB 42 no 100.0 100.0 2.776 2.776 0.000 12 5 no 0.019 0 0
1 27 PHE QB 44 no 100.0 100.0 0.305 0.305 0.000 11 0 no 0.007 0 0
1 28 ARG QG 50 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.009 0 0
1 29 ASN QB 77 no 100.0 100.0 0.857 0.857 0.000 8 2 no 0.020 0 0
1 29 ASN QD 34 no 100.0 100.0 1.407 1.407 0.000 13 5 no 0.007 0 0
1 30 ARG QB 66 no 100.0 100.0 1.154 1.154 0.000 9 0 no 0.001 0 0
1 30 ARG QD 90 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.231 0 0
1 30 ARG QG 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 31 LEU QB 33 no 100.0 100.0 0.438 0.438 0.000 13 4 no 0.000 0 0
1 31 LEU QD 1 no 100.0 100.0 13.372 13.372 0.000 48 14 no 0.044 0 0
1 32 GLN QG 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 34 ASP QB 52 no 100.0 100.0 0.811 0.811 0.000 10 2 no 0.000 0 0
1 35 HIS QB 76 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 36 VAL QG 7 no 100.0 100.0 17.897 17.897 0.000 36 17 no 0.009 0 0
1 37 CYS QB 37 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.017 0 0
1 38 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 38 LEU QD 4 no 100.0 100.0 23.957 23.957 0.000 38 11 no 0.012 0 0
1 39 GLU QB 89 no 100.0 100.0 1.766 1.766 0.000 6 0 no 0.000 0 0
1 39 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.033 0 0
1 40 ASN QB 75 no 100.0 100.0 1.393 1.393 0.000 8 2 no 0.002 0 0
1 40 ASN QD 101 no 100.0 100.0 0.452 0.452 0.000 6 3 no 0.010 0 0
1 41 CYS QB 59 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.004 0 0
1 42 VAL QG 14 no 100.0 100.0 27.009 27.009 0.000 22 9 no 0.021 0 0
1 43 LEU QB 41 no 100.0 100.0 1.423 1.423 0.000 12 5 no 0.026 0 0
1 43 LEU QD 8 no 100.0 100.0 25.147 25.147 0.000 31 12 no 0.024 0 0
1 44 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.021 0 0
1 45 ASP QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 46 LYS QB 129 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.004 0 0
1 46 LYS QG 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 48 ILE QG 17 no 100.0 100.0 4.238 4.238 0.000 19 1 no 0.009 0 0
1 50 GLY QA 26 no 100.0 100.0 0.801 0.801 0.000 15 2 no 0.027 0 0
1 52 VAL QG 11 no 100.0 100.0 11.619 11.619 0.000 27 7 no 0.025 0 0
1 53 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.003 0 0
1 53 LYS QD 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 53 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.008 0 0
1 54 VAL QG 6 no 100.0 100.0 30.573 30.573 0.000 37 13 no 0.025 0 0
1 55 GLN QE 57 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 55 GLN QG 43 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 57 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 57 LEU QD 10 no 100.0 100.0 10.545 10.545 0.000 28 10 no 0.016 0 0
1 59 PHE QB 123 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.113 0 0
1 61 LYS QB 100 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0
1 61 LYS QD 79 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0
1 61 LYS QG 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 VAL QG 2 no 100.0 100.0 30.297 30.297 0.000 41 14 no 0.008 0 0
1 64 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 64 LYS QD 55 no 100.0 100.0 0.656 0.656 0.000 10 4 no 0.000 0 0
1 64 LYS QG 31 no 100.0 100.0 1.799 1.799 0.000 13 1 no 0.092 0 0
1 65 ILE QG 99 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 66 ARG QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ARG QD 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 67 MET QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 67 MET QG 16 no 100.0 99.9 1.212 1.213 0.001 20 2 no 0.085 0 0
1 70 ASP QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LYS QD 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.080 0 0
1 73 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0
1 75 TYR QB 105 no 100.0 100.0 0.406 0.406 0.000 5 0 no 0.000 0 0
1 77 ASP QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 PHE QB 21 no 100.0 100.0 2.911 2.911 0.000 17 5 no 0.010 0 0
1 79 PRO QB 94 no 100.0 100.0 0.417 0.417 0.000 6 1 no 0.018 0 0
1 79 PRO QD 98 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 79 PRO QG 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 80 CYS QB 20 no 100.0 100.0 4.152 4.152 0.000 18 5 no 0.015 0 0
1 81 GLN QE 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 GLN QG 49 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.027 0 0
1 82 TYR QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 VAL QG 12 no 100.0 100.0 39.094 39.094 0.000 26 4 no 0.015 0 0
1 84 LYS QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 84 LYS QG 35 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.072 0 0
1 85 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.028 0 0
1 87 TYR QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 89 GLY QA 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 SER QB 139 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.150 0 0
1 91 ASP QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 92 ARG QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 PHE QB 27 no 100.0 100.0 2.311 2.311 0.000 15 4 no 0.015 0 0
1 96 SER QB 97 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 97 PHE QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 ASP QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 99 ILE QG 19 no 100.0 100.0 3.344 3.344 0.000 18 4 no 0.005 0 0
1 100 SER QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 101 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 101 LEU QD 5 no 100.0 100.0 27.529 27.530 0.000 37 11 no 0.025 0 0
1 102 PRO QB 83 no 100.0 100.0 1.779 1.779 0.000 7 1 no 0.031 0 0
1 102 PRO QD 15 no 100.0 100.0 1.072 1.072 0.000 21 7 no 0.001 0 0
1 102 PRO QG 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 103 GLU QG 73 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.220 0 0
1 104 LYS QB 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 105 ILE QG 45 no 100.0 100.0 0.266 0.266 0.000 11 3 no 0.004 0 0
1 106 GLN QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 109 GLU QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.071 0 0
1 110 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.018 0 0
1 110 ARG QG 135 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.107 0 0
1 111 MET QG 25 no 100.0 100.0 1.653 1.653 0.000 15 1 no 0.013 0 0
1 112 GLU QB 18 no 100.0 100.0 1.631 1.631 0.000 18 4 no 0.007 0 0
1 112 GLU QG 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.080 0 0
1 113 PHE QB 74 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.038 0 0
1 115 VAL QG 3 no 100.0 100.0 24.846 24.846 0.000 39 12 no 0.011 0 0
1 116 TYR QB 65 no 100.0 100.0 2.360 2.360 0.000 9 0 no 0.019 0 0
1 117 TYR QB 28 no 100.0 100.0 1.267 1.267 0.000 15 8 no 0.000 0 0
1 118 GLU QB 24 no 100.0 100.0 3.099 3.099 0.000 16 0 no 0.003 0 0
1 119 CYS QB 48 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.025 0 0
1 120 ASN QB 54 no 100.0 100.0 0.312 0.312 0.000 10 3 no 0.009 0 0
1 120 ASN QD 29 no 100.0 100.0 0.419 0.419 0.000 14 5 no 0.053 0 0
1 122 GLN QB 64 no 100.0 100.0 0.370 0.370 0.000 9 0 no 0.000 0 0
1 122 GLN QE 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 TYR QB 67 no 100.0 100.0 0.682 0.682 0.000 9 3 no 0.018 0 0
1 125 TRP QB 130 no 100.0 100.0 0.257 0.257 0.000 3 0 no 0.023 0 0
1 126 ASP QB 22 no 100.0 100.0 0.936 0.936 0.000 17 7 no 0.002 0 0
1 127 SER QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 128 ASN QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.066 0 0
1 128 ASN QD 111 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.139 0 0
1 129 ARG QG 110 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.154 0 0
1 131 LYS QB 71 no 100.0 100.0 0.756 0.756 0.000 8 0 no 0.045 0 0
1 131 LYS QG 84 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.150 0 0
1 132 ASN QB 102 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 132 ASN QD 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 133 TYR QB 70 no 100.0 100.0 1.009 1.009 0.000 8 0 no 0.000 0 0
1 133 TYR QD 93 no 100.0 100.0 28.939 28.939 0.000 6 1 no 0.013 0 0
1 133 TYR QE 96 no 100.0 100.0 25.173 25.173 0.000 6 2 no 0.000 0 0
1 134 ARG QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 135 ILE QG 36 no 100.0 100.0 1.303 1.303 0.000 12 1 no 0.011 0 0
1 136 ILE QG 32 no 100.0 100.0 1.962 1.962 0.000 13 3 no 0.006 0 0
1 137 ARG QB 47 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 137 ARG QG 23 no 100.0 100.0 1.052 1.052 0.000 16 0 no 0.029 0 0
1 139 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 139 GLU QG 69 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.154 0 0
1 140 LEU QB 68 no 100.0 100.0 0.354 0.354 0.000 9 4 no 0.020 0 0
1 140 LEU QD 78 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.003 0 0
1 141 LYS QB 95 no 0.0 0.0 0.000 0.001 0.001 6 2 no 0.071 0 0
1 149 PRO QD 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 153 PRO QD 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 155 LEU QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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